cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274956
title: Materials Data on MnGaPt by Materials Project

description: PtMnGa crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to two equivalent Mn, six equivalent Pt, and six equivalent Ga atoms. Both Mn–Mn bond lengths are 2.77 Å. All Mn–Pt bond lengths are 2.87 Å. All Mn–Ga bond lengths are 2.87 Å. Pt is bonded in a 11-coordinate geometry to six equivalent Mn and five equivalent Ga atoms. There are three shorter (2.51 Å) and two longer (2.77 Å) Pt–Ga bond lengths. Ga is bonded in a 5-coordinate geometry to six equivalent Mn and five equivalent Pt atoms.
DOI: 10.17188/1274957
title: Materials Data on SnCl2 by Materials Project

description: SnCl2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SnCl2 ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded to five Cl1- atoms to form distorted edge-sharing SnCl5 square pyramids. There are a spread of Sn–Cl bond distances ranging from 2.63–3.04 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sn2+ atoms.
DOI: 10.17188/1274958
title: Materials Data on PrCoSb3 by Materials Project

description: PrCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.36 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.25–3.49 Å. Co2+ is bonded to six Sb+1.67- atoms to form a mixture of corner, edge, and face-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–Sb bond distances ranging from 2.58–2.65 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Pr3+, four equivalent Co2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Co2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 4-coordinate geometry to one Pr3+ and four equivalent Co2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Pr3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.11 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Pr3+, two equivalent Co2+, and one Sb+1.67- atom.
DOI: 10.17188/1274959
title: Materials Data on BiI3 by Materials Project

description: BiI3 is Chromium trichloride-like structured and crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one BiI3 sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded to six equivalent I1- atoms to form edge-sharing BiI6 octahedra. All Bi–I bond lengths are 3.12 Å. I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1274960
title: Materials Data on Dy2Co7B3 by Materials Project

description: Dy2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to one Dy, twelve Co, and six equivalent B atoms. The Dy–Dy bond length is 3.07 Å. There are six shorter (2.85 Å) and six longer (2.96 Å) Dy–Co bond lengths. All Dy–B bond lengths are 2.90 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Dy, twelve equivalent Co, and six equivalent B atoms. All Dy–Co bond lengths are 2.91 Å. All Dy–B bond lengths are 2.89 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Dy–Co bond lengths are 2.89 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted square co-planar geometry to four Dy and four B atoms. All Co–B bond lengths are 2.07 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Dy, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.45 Å. Both Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Co atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Dy and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Co atoms.
DOI: 10.17188/1274961
title: Materials Data on Yb8Ge3Sb5 by Materials Project

description: Yb8Ge3Sb5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to three Ge and four Sb atoms. There are two shorter (2.98 Å) and one longer (3.39 Å) Yb–Ge bond lengths. There are two shorter (3.16 Å) and two longer (3.22 Å) Yb–Sb bond lengths. In the second Yb site, Yb is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.10–3.73 Å. In the third Yb site, Yb is bonded to one Ge and six Sb atoms to form a mixture of distorted corner, edge, and face-sharing YbGeSb6 pentagonal bipyramids. The Yb–Ge bond length is 3.18 Å. There are a spread of Yb–Sb bond distances ranging from 3.15–3.68 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Yb atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to eight Yb atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to eight Yb atoms.
DOI: 10.17188/1274962
title: Materials Data on K2La6OsI12 by Materials Project

description: K2La6OsI12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.53–4.25 Å. There are three inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The La–Os bond length is 2.81 Å. There are a spread of La–I bond distances ranging from 3.22–3.49 Å. In the second La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The La–Os bond length is 2.99 Å. There are a spread of La–I bond distances ranging from 3.24–3.59 Å. In the third La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.82 Å. There are a spread of La–I bond distances ranging from 3.23–3.47 Å. Os2- is bonded to six La2+ atoms to form OsLa6 octahedra that share edges with two equivalent IK2La2 trigonal pyramids. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one K1+ and two La2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one K1+ and three La2+ atoms. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two La2+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one K1+ and three La2+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and three La2+ atoms. In the sixth I1- site, I1- is bonded to two equivalent K1+ and two La2+ atoms to form distorted IK2La2 trigonal pyramids that share corners with two equivalent IK2La2 trigonal pyramids and an edgeedge with one OsLa6 octahedra.
DOI: 10.17188/1274963
title: Materials Data on SmCoSb3 by Materials Project

description: SmCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Sb1- atoms. There are a spread of Sm–Sb bond distances ranging from 3.19–3.34 Å. In the second Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Sb1- atoms. There are a spread of Sm–Sb bond distances ranging from 3.20–3.43 Å. Co1+ is bonded to six Sb1- atoms to form a mixture of corner, edge, and face-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Co–Sb bond distances ranging from 2.58–2.65 Å. There are five inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Sm2+ and two equivalent Co1+ atoms. In the second Sb1- site, Sb1- is bonded in a 8-coordinate geometry to four Sm2+ and four equivalent Sb1- atoms. There are a spread of Sb–Sb bond distances ranging from 3.02–3.09 Å. In the third Sb1- site, Sb1- is bonded in a 7-coordinate geometry to four Sm2+, two equivalent Co1+, and one Sb1- atom. The Sb–Sb bond length is 3.12 Å. In the fourth Sb1- site, Sb1- is bonded in a 5-coordinate geometry to one Sm2+, four equivalent Co1+, and one Sb1- atom. In the fifth Sb1- site, Sb1- is bonded in a 5-coordinate geometry to one Sm2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1274964
title: Materials Data on Nb4N3 by Materials Project

description: Nb4N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.18 Å) and two longer (2.21 Å) Nb–N bond lengths. In the second Nb+2.25+ site, Nb+2.25+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing NbN5 square pyramids. All Nb–N bond lengths are 2.21 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+2.25+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to six Nb+2.25+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1274965
title: Materials Data on Ba6NaCu3Te14 by Materials Project

description: NaBa6Cu3Te14 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Te+1.14- atoms to form NaTe6 octahedra that share edges with six equivalent CuTe4 tetrahedra and faces with two equivalent NaTe6 octahedra. All Na–Te bond lengths are 3.36 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Te+1.14- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–3.70 Å. Cu1+ is bonded to four Te+1.14- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with two equivalent NaTe6 octahedra. There are two shorter (2.62 Å) and two longer (2.73 Å) Cu–Te bond lengths. There are four inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ba2+, two equivalent Cu1+, and two equivalent Te+1.14- atoms. Both Te–Te bond lengths are 3.28 Å. In the second Te+1.14- site, Te+1.14- is bonded to six equivalent Ba2+ atoms to form distorted face-sharing TeBa6 pentagonal pyramids. In the third Te+1.14- site, Te+1.14- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu1+, and two Te+1.14- atoms. The Te–Te bond length is 2.96 Å. In the fourth Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Te+1.14- atoms.
DOI: 10.17188/1274966
title: Materials Data on CaTe by Materials Project

description: CaTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Te2- atoms to form a mixture of edge, corner, and face-sharing CaTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ca–Te bond distances ranging from 3.20–3.22 Å. Te2- is bonded to six equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing TeCa6 pentagonal pyramids.
DOI: 10.17188/1274967
title: Materials Data on TlAu(CN)2 by Materials Project

description: AuTl(CN)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. In the second Au1- site, Au1- is bonded in a distorted linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. In the third Au1- site, Au1- is bonded in a linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.83–3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.88–3.21 Å. There are six 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 distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. In the third 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 fourth 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 fifth 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 sixth 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. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom.
DOI: 10.17188/1274968
title: Materials Data on Li2MgSi by Materials Project

description: Li2MgSi crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one Li7(MgSi)4 framework. In the Li7(MgSi)4 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Si4- atoms to form distorted LiSi4 tetrahedra that share corners with six equivalent MgSi4 tetrahedra, corners with ten equivalent LiSi4 tetrahedra, edges with three equivalent LiSi4 tetrahedra, and edges with three equivalent MgSi4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.77 Å) Li–Si bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Si4- atom. The Li–Si bond length is 2.78 Å. Mg2+ is bonded to four Si4- atoms to form MgSi4 tetrahedra that share corners with six equivalent LiSi4 tetrahedra, corners with ten equivalent MgSi4 tetrahedra, edges with three equivalent LiSi4 tetrahedra, and edges with three equivalent MgSi4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.77 Å) Mg–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Mg2+ atoms. In the second Si4- site, Si4- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to fourteen Li1+ atoms.
DOI: 10.17188/1274969
title: Materials Data on ZrCl4 by Materials Project

description: ZrCl4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one ZrCl4 ribbon oriented in the (1, 0, 0) direction. Zr4+ is bonded to six Cl1- atoms to form distorted edge-sharing ZrCl6 octahedra. There are a spread of Zr–Cl bond distances ranging from 2.34–2.71 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1274970
title: Materials Data on HoTlSe2 by Materials Project

description: HoTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Se2- atoms to form HoSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent HoSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Ho–Se bond lengths are 2.88 Å. Tl1+ is bonded to six equivalent Se2- atoms to form distorted TlSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with six equivalent HoSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Tl–Se bond lengths are 3.34 Å. Se2- is bonded to three equivalent Ho3+ and three equivalent Tl1+ atoms to form a mixture of corner and edge-sharing SeHo3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274971
title: Materials Data on Ni3Mo3C by Materials Project

description: Ni3Mo3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Ni and two equivalent C atoms. There are a spread of Mo–Ni bond distances ranging from 2.64–2.73 Å. Both Mo–C bond lengths are 2.14 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six equivalent Mo and six Ni atoms. There are three shorter (2.40 Å) and three longer (2.61 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Mo and six equivalent Ni atoms to form NiNi6Mo6 cuboctahedra that share edges with six equivalent CMo6 octahedra and faces with six equivalent NiNi6Mo6 cuboctahedra. C is bonded to six equivalent Mo atoms to form CMo6 octahedra that share corners with six equivalent CMo6 octahedra and edges with six equivalent NiNi6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.
DOI: 10.17188/1274972
title: Materials Data on K(WCl3)3 by Materials Project

description: K(WCl3)3 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form distorted KCl6 octahedra that share corners with six equivalent WCl5 square pyramids and edges with three equivalent KCl6 octahedra. All K–Cl bond lengths are 3.39 Å. W+2.67+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share corners with two equivalent KCl6 octahedra and corners with four equivalent WCl5 square pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of W–Cl bond distances ranging from 2.41–2.51 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one W+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms.
DOI: 10.17188/1274973
title: Materials Data on LaMgRh by Materials Project

description: MgLaRh crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Rh atoms. There are a spread of Mg–Rh bond distances ranging from 2.80–2.88 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Rh atoms. There are a spread of Mg–Rh bond distances ranging from 2.74–2.96 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to five Rh atoms. There are four shorter (3.07 Å) and one longer (3.18 Å) La–Rh bond lengths. In the second La site, La is bonded in a 5-coordinate geometry to five Rh atoms. There are three shorter (3.07 Å) and two longer (3.15 Å) La–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to five Mg and four La atoms. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three Mg and six La atoms.
DOI: 10.17188/1274974
title: Materials Data on La(AsRu)2 by Materials Project

description: LaRu2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All La–As bond lengths are 3.31 Å. Ru2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.45 Å. As3- is bonded in a 9-coordinate geometry to four equivalent La2+, four equivalent Ru2+, and one As3- atom. The As–As bond length is 2.84 Å.
DOI: 10.17188/1274975
title: Materials Data on Cs4P2Se9 by Materials Project

description: Cs4P2Se9 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 in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.15 Å. P4+ is bonded in a tetrahedral geometry to four Se+1.33- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.37 Å. There are five inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to five Cs1+ and one P4+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Se+1.33- atoms. Both Se–Se bond lengths are 2.38 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two Cs1+, one P4+, and one Se+1.33- atom.