cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283679
title: Materials Data on KGa2Cl7 by Materials Project

description: KGa2Cl7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.33–3.74 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.35 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.34 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Ga3+ atom.
DOI: 10.17188/1283681
title: Materials Data on ZnC2(SN)2 by Materials Project

description: Zn(SCN)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn(SCN)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There is three shorter (1.97 Å) and one longer (1.98 Å) Zn–N bond length. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Zn–S bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one C4+ atom.
DOI: 10.17188/1283682
title: Materials Data on Zn3As2 by Materials Project

description: Zn3As2 is Hausmannite-like structured and crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.90 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.48–2.84 Å. In the third Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.44–2.72 Å. In the fourth Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.87 Å. In the fifth Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.81 Å. In the sixth Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.44–2.76 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the sixth As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms.
DOI: 10.17188/1283683
title: Materials Data on Ce5Mg41 by Materials Project

description: Ce5Mg41 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form a mixture of face and corner-sharing MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.25 Å. Both Mg–Ce bond lengths are 3.72 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to twelve Mg and two Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.54 Å. There are one shorter (3.51 Å) and one longer (3.75 Å) Mg–Ce bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.48 Å. There are one shorter (3.68 Å) and one longer (3.71 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.05 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Ce atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.27 Å. There are a spread of Mg–Ce bond distances ranging from 3.51–3.98 Å. In the sixth Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.25 Å. There are one shorter (3.73 Å) and one longer (3.81 Å) Mg–Ce bond lengths. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form a mixture of distorted face and corner-sharing MgCe2Mg10 cuboctahedra. The Mg–Mg bond length is 3.21 Å. There are one shorter (3.43 Å) and one longer (3.50 Å) Mg–Ce bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Ce atom. The Mg–Mg bond length is 2.88 Å. The Mg–Ce bond length is 3.68 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to sixteen Mg atoms. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twenty Mg atoms.
DOI: 10.17188/1283684
title: Materials Data on VCo3 by Materials Project

description: Co3V crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one Co3V sheet oriented in the (0, 0, 1) direction. there are two inequivalent V sites. In the first V site, V is bonded to one V and six Co atoms to form distorted corner-sharing VVCo6 hexagonal pyramids. The V–V bond length is 2.53 Å. There are three shorter (2.28 Å) and three longer (2.40 Å) V–Co bond lengths. In the second V site, V is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All V–Co bond lengths are 2.43 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent V and four equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two V and five Co atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) Co–Co bond lengths.
DOI: 10.17188/1283685
title: Materials Data on Ce5Rh4 by Materials Project

description: Ce5Rh4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.84–3.37 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.80–3.04 Å. In the third Ce site, Ce is bonded to six Rh atoms to form distorted corner-sharing CeRh6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ce–Rh bond distances ranging from 2.67–3.23 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to eight Ce and one Rh atom. The Rh–Rh bond length is 2.85 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ce atoms. In the third Rh site, Rh is bonded in a 9-coordinate geometry to eight Ce and one Rh atom.
DOI: 10.17188/1283686
title: Materials Data on YbCd6 by Materials Project

description: Cd6Yb crystallizes in the cubic I23 space group. The structure is three-dimensional. Yb is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Yb–Cd bond distances ranging from 3.31–3.70 Å. There are nine inequivalent Cd sites. In the first Cd site, Cd is bonded to two equivalent Yb and ten Cd atoms to form distorted CdYb2Cd10 cuboctahedra that share corners with four equivalent CdYb2Cd10 cuboctahedra, an edgeedge with one CdYb2Cd10 cuboctahedra, and faces with six equivalent CdYb3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.35 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to three equivalent Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.14 Å. In the third Cd site, Cd is bonded in a 10-coordinate geometry to three equivalent Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.91–3.23 Å. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to three equivalent Yb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–2.99 Å. In the fifth Cd site, Cd is bonded in a distorted q6 geometry to three equivalent Yb and six Cd atoms. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three equivalent Yb and seven Cd atoms. There are one shorter (3.02 Å) and one longer (3.04 Å) Cd–Cd bond lengths. In the seventh Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Yb and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.04–3.27 Å. In the eighth Cd site, Cd is bonded to three equivalent Yb and nine Cd atoms to form CdYb3Cd9 cuboctahedra that share an edgeedge with one CdYb3Cd9 cuboctahedra and faces with nine CdYb2Cd10 cuboctahedra. The Cd–Cd bond length is 3.04 Å. In the ninth Cd site, Cd is bonded in a 7-coordinate geometry to seven Cd atoms. All Cd–Cd bond lengths are 3.03 Å.
DOI: 10.17188/1283691
title: Materials Data on Er(Al10Cr)2 by Materials Project

description: Er(CrAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.13 Å) and twelve longer (3.20 Å) Er–Al bond lengths. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlErAl10Cr cuboctahedra, and faces with six equivalent AlErAl10Cr cuboctahedra. There are six shorter (2.56 Å) and six longer (2.80 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Er and twelve equivalent Al atoms. All Al–Al bond lengths are 3.09 Å. In the second Al site, Al is bonded to one Er, one Cr, and ten Al atoms to form distorted AlErAl10Cr cuboctahedra that share corners with fifteen equivalent AlErAl10Cr cuboctahedra, edges with two equivalent AlErAl10Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlErAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.92 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. All Al–Al bond lengths are 2.82 Å.
DOI: 10.17188/1283693
title: Materials Data on Ca11N8 by Materials Project

description: Ca11N8 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted trigonal planar geometry to three equivalent N+2.75- atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Ca–N bond lengths. In the second Ca2+ site, Ca2+ is bonded to five N+2.75- atoms to form CaN5 trigonal bipyramids that share corners with two equivalent CaN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, and edges with four equivalent CaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.46–2.72 Å. In the third Ca2+ site, Ca2+ is bonded to four N+2.75- atoms to form CaN4 tetrahedra that share corners with four equivalent CaN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.43 Å. In the fourth Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four equivalent N+2.75- atoms. All Ca–N bond lengths are 2.50 Å. There are three inequivalent N+2.75- sites. In the first N+2.75- site, N+2.75- is bonded to six Ca2+ atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N+2.75- site, N+2.75- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the third N+2.75- site, N+2.75- is bonded to six Ca2+ atoms to form a mixture of distorted edge and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°.
DOI: 10.17188/1283694
title: Materials Data on NiSn by Materials Project

description: NiSn crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to four Ni and seven Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.68–3.03 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.86 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Ni and six Sn atoms. There are two shorter (2.63 Å) and one longer (2.82 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.57–2.66 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.65–2.84 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to four Ni and six Sn atoms. Both Ni–Ni bond lengths are 2.61 Å. There are two shorter (2.54 Å) and four longer (2.62 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are four shorter (2.65 Å) and two longer (2.68 Å) Ni–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms.
DOI: 10.17188/1283695
title: Materials Data on Yb8In3 by Materials Project

description: Yb8In3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted trigonal non-coplanar geometry to three In atoms. There are a spread of Yb–In bond distances ranging from 3.33–3.42 Å. In the second Yb site, Yb is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Yb–In bond distances ranging from 3.26–3.54 Å. In the third Yb site, Yb is bonded to four In atoms to form distorted corner-sharing YbIn4 tetrahedra. There are one shorter (3.28 Å) and three longer (3.48 Å) Yb–In bond lengths. In the fourth Yb site, Yb is bonded in a 4-coordinate geometry to four In atoms. There are one shorter (3.23 Å) and three longer (3.45 Å) Yb–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a distorted q6 geometry to ten Yb atoms. In the second In site, In is bonded in a distorted q6 geometry to ten Yb atoms. In the third In site, In is bonded in a body-centered cubic geometry to eight Yb atoms.
DOI: 10.17188/1283696
title: Materials Data on Sr3Rh4Pb13 by Materials Project

description: Sr3Rh4Pb13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Pb atoms. All Sr–Rh bond lengths are 3.64 Å. There are four shorter (3.59 Å) and eight longer (3.65 Å) Sr–Pb bond lengths. Rh is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Pb atoms. All Rh–Pb bond lengths are 2.81 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a cuboctahedral geometry to twelve equivalent Pb atoms. All Pb–Pb bond lengths are 3.50 Å. In the second Pb site, Pb is bonded in a 9-coordinate geometry to three equivalent Sr, two equivalent Rh, and four Pb atoms. There are one shorter (3.20 Å) and two longer (3.47 Å) Pb–Pb bond lengths.
DOI: 10.17188/1283697
title: Materials Data on Zr7Ni10 by Materials Project

description: Zr7Ni10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to eight Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.71–3.30 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.75–2.81 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.62–2.65 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.62–2.76 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to six Zr and two Ni atoms. There are one shorter (2.65 Å) and one longer (2.71 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to six Zr and two Ni atoms. There are one shorter (2.62 Å) and one longer (2.75 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 6-coordinate geometry to six Zr and two Ni atoms. There are one shorter (2.68 Å) and one longer (2.73 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to five Zr and five Ni atoms. There are one shorter (2.65 Å) and one longer (2.77 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to seven Zr and four Ni atoms.
DOI: 10.17188/1283700
title: Materials Data on Cs3Bi2Br9 by Materials Project

description: Cs3Bi2Br9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent BiBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.01–4.20 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent BiBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.07–4.23 Å. Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share corners with three equivalent BiBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–Br bond distances ranging from 2.75–3.05 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Br–Cs bond lengths are 4.15 Å. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Br–Cs bond lengths are 4.10 Å. Both Br–Bi bond lengths are 3.02 Å.
DOI: 10.17188/1283702
title: Materials Data on Sn3Ru2 by Materials Project

description: Ru2Sn3 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.62–2.80 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (2.69 Å) and four longer (2.96 Å) Ru–Sn bond lengths. In the third Ru site, Ru is bonded in a 6-coordinate geometry to six Sn atoms. There are four shorter (2.60 Å) and two longer (2.84 Å) Ru–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Ru atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Ru atoms.