cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274386
title: Materials Data on Si2H15C5N by Materials Project

description: Si2C5NH15 is beta Polonium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two tetramethyl-n,n'-bistrimethylsilylcyclodisilazane molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is two shorter (1.88 Å) and one longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.74 Å. In the second Si4+ site, Si4+ is bonded to two C4- and two equivalent N3- atoms to form SiC2N2 tetrahedra that share corners with two equivalent SiC3N tetrahedra and an edgeedge with one SiC2N2 tetrahedra. Both Si–C bond lengths are 1.88 Å. Both Si–N bond lengths are 1.76 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. N3- is bonded in a distorted T-shaped geometry to three Si4+ atoms. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.
DOI: 10.17188/1274387
title: Materials Data on Ce13Zn58 by Materials Project

description: Zn58Ce13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.04–3.30 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to fifteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.06–3.32 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to thirteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.05–3.29 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 2.93–3.50 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four Ce and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.03 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to three Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–3.08 Å. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight Zn atoms. There are two shorter (2.66 Å) and four longer (2.67 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three Ce and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.84 Å. In the fifth Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to five Ce and six equivalent Zn atoms. All Zn–Zn bond lengths are 2.72 Å. In the seventh Zn site, Zn is bonded in a 10-coordinate geometry to four Ce and six Zn atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Zn–Zn bond lengths. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to four Ce and five Zn atoms. The Zn–Zn bond length is 2.61 Å. In the ninth Zn site, Zn is bonded in a 9-coordinate geometry to three Ce and six Zn atoms. There are two shorter (2.64 Å) and two longer (2.93 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form face-sharing ZnCe2Zn10 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.80 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded to three equivalent Ce and nine Zn atoms to form face-sharing ZnCe3Zn9 cuboctahedra. In the twelfth Zn site, Zn is bonded in a 10-coordinate geometry to four Ce and six Zn atoms. The Zn–Zn bond length is 2.63 Å.
DOI: 10.17188/1274388
title: Materials Data on Li6Br3N by Materials Project

description: Li6NBr3 is Sylvanite-like structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.96 Å. There are a spread of Li–Br bond distances ranging from 2.57–2.88 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.54–2.76 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.97 Å. There are a spread of Li–Br bond distances ranging from 2.59–2.93 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.60–2.81 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.53–2.85 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.96 Å. There are a spread of Li–Br bond distances ranging from 2.59–2.83 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with two equivalent BrLi6 octahedra and edges with four BrLi6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second N3- site, N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with four BrLi6 octahedra and edges with two equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Li1+ atoms to form distorted BrLi6 octahedra that share corners with two equivalent NLi6 octahedra, edges with two equivalent NLi6 octahedra, and edges with two equivalent BrLi6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the fourth Br1- site, Br1- is bonded to six Li1+ atoms to form distorted BrLi6 octahedra that share corners with two equivalent NLi6 octahedra, corners with two equivalent BrLi6 octahedra, and edges with two equivalent NLi6 octahedra. The corner-sharing octahedra tilt angles range from 42–78°. In the fifth Br1- site, Br1- is bonded to six Li1+ atoms to form distorted BrLi6 octahedra that share corners with two equivalent NLi6 octahedra, corners with two equivalent BrLi6 octahedra, edges with two equivalent NLi6 octahedra, and edges with two equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 40–78°.
DOI: 10.17188/1274389
title: Materials Data on Tb4CdRh by Materials Project

description: Tb4RhCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Tb–Rh bond lengths are 2.84 Å. All Tb–Cd bond lengths are 3.44 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent Cd atoms. Both Tb–Rh bond lengths are 3.51 Å. Both Tb–Cd bond lengths are 3.28 Å. In the third Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent Cd atoms. Both Tb–Rh bond lengths are 2.83 Å. Both Tb–Cd bond lengths are 3.51 Å. Rh is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.
DOI: 10.17188/1274390
title: Materials Data on La3(SiNi)4 by Materials Project

description: La3Ni4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (3.12 Å) and four longer (3.17 Å) La–Si bond lengths. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.18 Å. There are two inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.38 Å) Ni–Si bond lengths. In the second Ni+1.75+ site, Ni+1.75+ is bonded in a trigonal planar geometry to three Si4- atoms. There are two shorter (2.35 Å) and one longer (2.39 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Ni+1.75+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six La3+, two equivalent Ni+1.75+, and one Si4- atom. The Si–Si bond length is 2.45 Å.
DOI: 10.17188/1274391
title: Materials Data on Tm(SiRu)2 by Materials Project

description: TmRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Tm–Si bond lengths are 3.20 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tm3+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1274392
title: Materials Data on Cd2Ru(CN)6 by Materials Project

description: Ru(Cd(CN)3)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one ruthenium molecule and one Cd(CN)3 sheet oriented in the (0, 0, 1) direction. In the Cd(CN)3 sheet, Cd2+ is bonded to six equivalent N3- atoms to form edge-sharing CdN6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Cd–N bond lengths. C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C+1.33+ atom.
DOI: 10.17188/1274393
title: Materials Data on La2Rh7 by Materials Project

description: La2Rh7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of La–Rh bond distances ranging from 3.05–3.44 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Rh atoms. There are a spread of La–Rh bond distances ranging from 3.09–3.57 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent La and nine Rh atoms. There are a spread of Rh–Rh bond distances ranging from 2.67–3.08 Å. In the second Rh site, Rh is bonded to four equivalent La and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhLa4Rh8 cuboctahedra. There are four shorter (2.67 Å) and two longer (2.70 Å) Rh–Rh bond lengths. In the third Rh site, Rh is bonded to five La and seven Rh atoms to form a mixture of distorted edge, face, and corner-sharing RhLa5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.66–2.75 Å. In the fourth Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent La and nine Rh atoms. In the fifth Rh site, Rh is bonded to six equivalent La and six equivalent Rh atoms to form RhLa6Rh6 cuboctahedra that share corners with twelve equivalent RhLa5Rh7 cuboctahedra, edges with six equivalent RhLa6Rh6 cuboctahedra, and faces with eighteen equivalent RhLa5Rh7 cuboctahedra.
DOI: 10.17188/1274394
title: Materials Data on Ta5Ga3 by Materials Project

description: Ta5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ta–Ga bond distances ranging from 2.72–2.97 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and four equivalent Ga atoms. Both Ta–Ta bond lengths are 2.58 Å. All Ta–Ga bond lengths are 2.73 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Ta atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.58 Å.
DOI: 10.17188/1274395
title: Materials Data on KInSnSe4 by Materials Project

description: KInSnSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.92 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.91 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.68 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two SnSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.67 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two InSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two InSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.61 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one In3+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two Sn4+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sn4+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In3+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one Sn4+ atom.
DOI: 10.17188/1274396
title: Materials Data on Tl5Se3 by Materials Project

description: Tl5Se3 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.39 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.07–3.69 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are one shorter (2.85 Å) and four longer (3.04 Å) Tl–Se bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are one shorter (3.05 Å) and four longer (3.39 Å) Tl–Se bond lengths. There are three inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to five Tl1+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to five Tl1+ atoms.
DOI: 10.17188/1274397
title: Materials Data on RbAu(CN)2 by Materials Project

description: RbAu(CN)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.05–3.29 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted linear geometry to two equivalent C3+ atoms. Both Au–C bond lengths are 1.99 Å. In the second Au1- site, Au1- is bonded in a linear geometry to two C3+ atoms. Both Au–C bond lengths are 1.99 Å. In the third Au1- site, Au1- is bonded in a linear geometry to two equivalent C3+ atoms. Both Au–C bond lengths are 1.99 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. In the second C3+ site, C3+ is bonded in a single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the third C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C3+ site, C3+ is bonded in a single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C3+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Rb1+ and one C3+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Rb1+ and one C3+ atom.
DOI: 10.17188/1274398
title: Materials Data on MnBi by Materials Project

description: MnBi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Mn–Bi bond lengths are 2.88 Å. Bi is bonded in a 6-coordinate geometry to six equivalent Mn atoms.
DOI: 10.17188/1274399
title: Materials Data on ScB2 by Materials Project

description: ScB2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to twelve equivalent B atoms. All Sc–B bond lengths are 2.54 Å. B is bonded to six equivalent Sc and six equivalent B atoms to form a mixture of face, edge, and corner-sharing BSc6B6 cuboctahedra. All B–B bond lengths are 2.17 Å.
DOI: 10.17188/1274400
title: Materials Data on SrLiGaN2 by Materials Project

description: LiSrGaN2 crystallizes in the monoclinic C2/m 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 four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.58 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.62–2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.67–2.90 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with four equivalent GaN4 tetrahedra, edges with three equivalent SrN6 octahedra, and edges with four equivalent GaN4 tetrahedra. There are two shorter (2.70 Å) and four longer (2.72 Å) Sr–N bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two equivalent SrN6 octahedra, corners with four GaN4 tetrahedra, and edges with two equivalent SrN6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ga–N bond distances ranging from 2.00–2.05 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–2.08 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three Sr2+, and two Ga3+ atoms. In the second N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three Sr2+, and two equivalent Ga3+ atoms. In the third N3- site, N3- is bonded in a 7-coordinate geometry to two Li1+, three Sr2+, and two equivalent Ga3+ atoms. In the fourth N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three Sr2+, and two equivalent Ga3+ atoms.
DOI: 10.17188/1274402
title: Materials Data on BiI by Materials Project

description: BiI crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four BiI ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a distorted single-bond geometry to one I1- atom. The Bi–I bond length is 3.87 Å. In the second Bi1+ site, Bi1+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Bi–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to three Bi1+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms.