cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274706
title: Materials Data on SmNiSb3 by Materials Project

description: SmNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Sm–Sb bond distances ranging from 3.17–3.41 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Sm–Sb bond distances ranging from 3.16–3.32 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of distorted edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–Sb bond distances ranging from 2.59–2.62 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ni–Sb bond distances ranging from 2.57–2.68 Å. There are six inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Sm3+, four equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.11 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Sm3+ and four Ni2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Sm3+ and two Ni2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Sm3+, two equivalent Ni2+, and one Sb+1.67- atom. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.13 Å. In the sixth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four Sb+1.67- atoms. Both Sb–Sb bond lengths are 3.13 Å.
DOI: 10.17188/1274707
title: Materials Data on C by Materials Project

description: C is rhombohedral graphite-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C–C bond lengths are 1.42 Å.
DOI: 10.17188/1274708
title: Materials Data on Tb3Se4 by Materials Project

description: Tb3Se4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Tb is bonded to eight equivalent Se atoms to form a mixture of distorted edge, corner, and face-sharing TbSe8 hexagonal bipyramids. There are four shorter (2.92 Å) and four longer (3.13 Å) Tb–Se bond lengths. Se is bonded to six equivalent Tb atoms to form a mixture of distorted edge, corner, and face-sharing SeTb6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°.
DOI: 10.17188/1274709
title: Materials Data on Ba5Al5Pb by Materials Project

description: Ba5Al5Pb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to six Al and three equivalent Pb atoms. There are three shorter (3.74 Å) and three longer (3.79 Å) Ba–Al bond lengths. All Ba–Pb bond lengths are 4.19 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine Al and one Pb atom. There are three shorter (3.53 Å) and six longer (3.61 Å) Ba–Al bond lengths. The Ba–Pb bond length is 3.70 Å. In the third Ba site, Ba is bonded to two equivalent Al and three equivalent Pb atoms to form corner-sharing BaAl2Pb3 trigonal bipyramids. Both Ba–Al bond lengths are 3.63 Å. All Ba–Pb bond lengths are 3.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. All Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. Both Al–Al bond lengths are 2.84 Å. Pb is bonded to eleven Ba atoms to form distorted face-sharing PbBa11 trigonal bipyramids.
DOI: 10.17188/1274710
title: Materials Data on Gd3CuSnSe7 by Materials Project

description: Gd3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.88–3.30 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.55 Å) and three longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Gd3+ and one Sn4+ atom.
DOI: 10.17188/1274711
title: Materials Data on K2FeCu(CN)6 by Materials Project

description: K2CuFe(CN)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one iron molecule and one K2Cu(CN)6 framework. In the K2Cu(CN)6 framework, K1+ is bonded in a 1-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.32 Å. Cu1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Cu–N bond distances ranging from 1.94–2.60 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+, one Cu1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Cu1+, and one C2+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C2+ atom.
DOI: 10.17188/1274712
title: Materials Data on H9C4Se2N by Materials Project

description: SeCNC3H9Se is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four selenocyanic acid molecules and four C3H9Se clusters. In each C3H9Se cluster, there are three inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.95 Å. In the second C+0.50- site, C+0.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. In the third C+0.50- site, C+0.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. All C–H bond lengths are 1.10 Å. The C–Se bond length is 1.95 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. Se2- is bonded in a 3-coordinate geometry to three C+0.50- atoms.
DOI: 10.17188/1274714
title: Materials Data on Pu2Co17 by Materials Project

description: Pu2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Pu–Co bond distances ranging from 2.93–3.27 Å. In the second Pu site, Pu is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Pu–Co bond distances ranging from 2.87–3.13 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Pu and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.68 Å. In the second Co site, Co is bonded to two equivalent Pu and ten Co atoms to form CoPu2Co10 cuboctahedra that share corners with fourteen CoPu3Co9 cuboctahedra, edges with six equivalent CoPu3Co9 cuboctahedra, and faces with ten CoPu2Co10 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.54 Å) Co–Co bond lengths. In the third Co site, Co is bonded to three Pu and nine Co atoms to form distorted CoPu3Co9 cuboctahedra that share corners with fifteen CoPu3Co9 cuboctahedra, edges with eight CoPu3Co9 cuboctahedra, and faces with ten CoPu2Co10 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.59 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Pu and thirteen Co atoms. The Co–Co bond length is 2.35 Å.
DOI: 10.17188/1274715
title: Materials Data on YbAu3 by Materials Project

description: YbAu3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Yb3+ is bonded to twelve Au1- atoms to form a mixture of face, edge, and corner-sharing YbAu12 cuboctahedra. There are a spread of Yb–Au bond distances ranging from 2.92–3.08 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Yb3+ atoms. In the second Au1- site, Au1- is bonded in a distorted see-saw-like geometry to four equivalent Yb3+ atoms.
DOI: 10.17188/1274716
title: Materials Data on Be12W by Materials Project

description: Be12W crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a 2-coordinate geometry to nine Be and one W atom. There are a spread of Be–Be bond distances ranging from 2.15–2.35 Å. The Be–W bond length is 2.53 Å. In the second Be site, Be is bonded to ten Be and two equivalent W atoms to form a mixture of face, edge, and corner-sharing BeBe10W2 cuboctahedra. All Be–Be bond lengths are 2.10 Å. Both Be–W bond lengths are 2.76 Å. In the third Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent W atoms. Both Be–Be bond lengths are 2.15 Å. Both Be–W bond lengths are 2.59 Å. W is bonded in a 12-coordinate geometry to twenty Be atoms.
DOI: 10.17188/1274717
title: Materials Data on Hg6BiSb4Br7 by Materials Project

description: Hg6Sb4BiBr7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb2- and three equivalent Br1- atoms. There are one shorter (2.73 Å) and one longer (2.75 Å) Hg–Sb bond lengths. There are a spread of Hg–Br bond distances ranging from 3.41–3.57 Å. Bi3+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Bi–Br bond lengths are 2.90 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to three equivalent Hg2+ and one Sb2- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.92 Å. In the second Sb2- site, Sb2- is bonded to three equivalent Hg2+, one Sb2-, and one Br1- atom to form distorted SbHg3SbBr trigonal bipyramids that share corners with three equivalent SbHg3Sb tetrahedra and a cornercorner with one SbHg3SbBr trigonal bipyramid. The Sb–Br bond length is 3.15 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Hg2+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb2- atoms.
DOI: 10.17188/1274718
title: Materials Data on TmInAu2 by Materials Project

description: TmAu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Tm–Au bond lengths are 3.02 Å. Au is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent In atoms. All Au–In bond lengths are 3.02 Å. In is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1274719
title: Materials Data on Pr2Sc3Si4 by Materials Project

description: Pr2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr+3.50+ is bonded to seven Si4- atoms to form distorted PrSi7 pentagonal bipyramids that share corners with four equivalent ScSi6 octahedra, corners with six equivalent PrSi7 pentagonal bipyramids, corners with five equivalent ScSi6 pentagonal pyramids, edges with two equivalent PrSi7 pentagonal bipyramids, edges with three equivalent ScSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with three equivalent PrSi7 pentagonal bipyramids, and faces with three equivalent ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Pr–Si bond distances ranging from 3.02–3.42 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with three equivalent ScSi6 octahedra, corners with five equivalent PrSi7 pentagonal bipyramids, corners with four equivalent ScSi6 pentagonal pyramids, edges with three equivalent PrSi7 pentagonal bipyramids, edges with three equivalent ScSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with three equivalent PrSi7 pentagonal bipyramids, and a faceface with one ScSi6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sc–Si bond distances ranging from 2.77–2.86 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form ScSi6 octahedra that share corners with four equivalent ScSi6 octahedra, corners with eight equivalent PrSi7 pentagonal bipyramids, corners with six equivalent ScSi6 pentagonal pyramids, faces with four equivalent PrSi7 pentagonal bipyramids, and faces with four equivalent ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.86–3.03 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Pr+3.50+, four Sc3+, and one Si4- atom. The Si–Si bond length is 2.59 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Pr+3.50+, six Sc3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Pr+3.50+, four Sc3+, and one Si4- atom. The Si–Si bond length is 2.53 Å.
DOI: 10.17188/1274720
title: Materials Data on Y(PRu)2 by Materials Project

description: Y(RuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent P atoms. All Y–Ru bond lengths are 3.14 Å. All Y–P bond lengths are 3.11 Å. Ru is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent P atoms. All Ru–P bond lengths are 2.36 Å. P is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Ru, and one P atom. The P–P bond length is 2.41 Å.
DOI: 10.17188/1274721
title: Materials Data on Ba3GeI2 by Materials Project

description: Ba3GeI2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to two equivalent Ge and four I atoms to form a mixture of corner and edge-sharing BaGe2I4 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. Both Ba–Ge bond lengths are 3.30 Å. There are two shorter (3.59 Å) and two longer (3.77 Å) Ba–I bond lengths. In the second Ba site, Ba is bonded to two equivalent Ge and four I atoms to form a mixture of corner and edge-sharing BaGe2I4 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are one shorter (3.29 Å) and one longer (3.31 Å) Ba–Ge bond lengths. There are a spread of Ba–I bond distances ranging from 3.66–3.86 Å. Ge is bonded to six Ba atoms to form GeBa6 octahedra that share corners with six IBa6 octahedra, edges with three equivalent GeBa6 octahedra, and edges with nine IBa6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are two inequivalent I sites. In the first I site, I is bonded to six Ba atoms to form IBa6 octahedra that share corners with two equivalent IBa6 octahedra, corners with four equivalent GeBa6 octahedra, edges with four equivalent GeBa6 octahedra, and edges with eight IBa6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the second I site, I is bonded to six Ba atoms to form IBa6 octahedra that share corners with two equivalent GeBa6 octahedra, corners with four IBa6 octahedra, edges with five equivalent GeBa6 octahedra, and edges with seven IBa6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°.
DOI: 10.17188/1274722
title: Materials Data on Hg4I7 by Materials Project

description: Hg4I7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hg+1.75+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.87–3.14 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a tetrahedral geometry to four equivalent Hg+1.75+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Hg+1.75+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Hg+1.75+ atoms.
DOI: 10.17188/1274723
title: Materials Data on Np3Te4 by Materials Project

description: Np3Te4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Np is bonded to eight equivalent Te atoms to form a mixture of distorted face, edge, and corner-sharing NpTe8 hexagonal bipyramids. There are four shorter (3.15 Å) and four longer (3.30 Å) Np–Te bond lengths. Te is bonded to six equivalent Np atoms to form a mixture of distorted face, edge, and corner-sharing TeNp6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1274724
title: Materials Data on U3(Al3Ru)4 by Materials Project

description: U3(RuAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All U–Ru bond lengths are 3.31 Å. There are a spread of U–Al bond distances ranging from 2.99–3.26 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.36 Å) and six longer (2.57 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.54–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three equivalent U and three Ru atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent U and two equivalent Ru atoms. In the third Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent U and three equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent U and two equivalent Ru atoms.
DOI: 10.17188/1274725
title: Materials Data on BiSe by Materials Project

description: BiSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Bi2+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Se bond lengths are 3.08 Å. Se2- is bonded to six equivalent Bi2+ atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274726
title: Materials Data on TaBr5 by Materials Project

description: TaBr5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TaBr5 clusters. Ta5+ is bonded to six Br1- atoms to form edge-sharing TaBr6 octahedra. There are a spread of Ta–Br bond distances ranging from 2.44–2.73 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1274727
title: Materials Data on K4GeSe4 by Materials Project

description: K4GeSe4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share corners with six KSe6 octahedra, corners with three GeSe4 tetrahedra, edges with twelve KSe6 octahedra, and a faceface with one GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of K–Se bond distances ranging from 3.34–3.54 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share corners with six equivalent KSe6 octahedra, corners with three equivalent GeSe4 tetrahedra, edges with twelve KSe6 octahedra, and a faceface with one GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are three shorter (3.44 Å) and three longer (3.52 Å) K–Se bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with twelve equivalent KSe6 octahedra and faces with four equivalent KSe6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–Se bond lengths are 2.39 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with twelve KSe6 octahedra and faces with four equivalent KSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. All Ge–Se bond lengths are 2.40 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ge4+ atom.
DOI: 10.17188/1274728
title: Materials Data on GaCl2 by Materials Project

description: GaCl2 is Iron carbide-like structured and crystallizes in the orthorhombic Pnna space group. The structure is zero-dimensional and consists of four gallium molecules and four GaCl4 clusters. In each GaCl4 cluster, Ga2+ is bonded in a tetrahedral geometry to four Cl1- atoms. All Ga–Cl bond lengths are 2.21 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga2+ atom.