cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1273851
title: Materials Data on Tb4Zn5Ge6 by Materials Project

description: Tb4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to two equivalent Zn and six Ge atoms. Both Tb–Zn bond lengths are 3.26 Å. There are a spread of Tb–Ge bond distances ranging from 2.99–3.11 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to five Zn and eight Ge atoms. There are a spread of Tb–Zn bond distances ranging from 2.97–3.12 Å. There are a spread of Tb–Ge bond distances ranging from 3.02–3.54 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to one Zn and six Ge atoms. The Tb–Zn bond length is 3.26 Å. There are a spread of Tb–Ge bond distances ranging from 2.91–3.04 Å. In the fourth Tb site, Tb is bonded in a 2-coordinate geometry to three Zn and eight Ge atoms. There are one shorter (2.97 Å) and two longer (3.05 Å) Tb–Zn bond lengths. There are a spread of Tb–Ge bond distances ranging from 2.98–3.50 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Tb, two Zn, and four Ge atoms. There are one shorter (2.60 Å) and one longer (2.76 Å) Zn–Zn bond lengths. There are a spread of Zn–Ge bond distances ranging from 2.45–2.80 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to two Zn and four Ge atoms. The Zn–Zn bond length is 2.65 Å. There are a spread of Zn–Ge bond distances ranging from 2.57–2.76 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two Tb, one Zn, and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.50–2.68 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to two equivalent Tb, one Zn, and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.50–2.70 Å. In the fifth Zn site, Zn is bonded in a 3-coordinate geometry to three Tb and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.48–2.82 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two Zn, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Tb and four Zn atoms. In the third Ge site, Ge is bonded in a 5-coordinate geometry to six Tb, one Zn, and one Ge atom. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to four Tb and six Zn atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Tb and five Zn atoms. In the sixth Ge site, Ge is bonded in a 6-coordinate geometry to four Tb and two Zn atoms.
DOI: 10.17188/1273852
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of six CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1273853
title: Materials Data on YbIn4Pd by Materials Project

description: YbPdIn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 7-coordinate geometry to two equivalent Pd and eleven In atoms. Both Yb–Pd bond lengths are 3.31 Å. There are a spread of Yb–In bond distances ranging from 3.26–3.66 Å. Pd is bonded in a 9-coordinate geometry to two equivalent Yb and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.73–2.83 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Yb, three equivalent Pd, and one In atom. The In–In bond length is 3.09 Å. In the second In site, In is bonded in a 2-coordinate geometry to one Yb, one Pd, and four equivalent In atoms. All In–In bond lengths are 3.15 Å. In the third In site, In is bonded in a distorted q6 geometry to four equivalent Yb and six In atoms.
DOI: 10.17188/1273854
title: Materials Data on SmZn5 by Materials Project

description: SmZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.09 Å) and twelve longer (3.42 Å) Sm–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Sm and eight Zn atoms to form a mixture of edge, corner, and face-sharing ZnSm4Zn8 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.67 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Zn atoms.
DOI: 10.17188/1273856
title: Materials Data on Sm(SiOs)2 by Materials Project

description: SmOs2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- atoms. All Sm–Os bond lengths are 3.23 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Sm3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.40 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.56 Å.
DOI: 10.17188/1273857
title: Materials Data on Sb by Materials Project

description: Sb crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Sb sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Sb–Sb bond distances ranging from 2.92–3.45 Å. In the second Sb site, Sb is bonded in a 5-coordinate geometry to five equivalent Sb atoms.
DOI: 10.17188/1273858
title: Materials Data on Y5Sn3 by Materials Project

description: Sn3Y5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.09–3.57 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Y–Sn bond lengths are 3.22 Å. Sn is bonded in a 9-coordinate geometry to nine Y atoms.
DOI: 10.17188/1273859
title: Materials Data on TbInPt by Materials Project

description: TbPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (3.04 Å) and one longer (3.14 Å) Tb–Pt bond lengths. There are two shorter (3.22 Å) and four longer (3.36 Å) Tb–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent In atoms. All Pt–In bond lengths are 2.79 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent In atoms. All Pt–In bond lengths are 2.90 Å. In is bonded in a 10-coordinate geometry to six equivalent Tb and four Pt atoms.
DOI: 10.17188/1273860
title: Materials Data on BiAuCl6 by Materials Project

description: AuBiCl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Au–Cl bond lengths. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. In the third Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.63–3.18 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.72–3.07 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the eighth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the tenth Cl1- site, Cl1- is bonded in a water-like geometry to two Bi3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1273861
title: Materials Data on Ho3Mn3Ga2Si by Materials Project

description: Ho3Mn3SiGa2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to six equivalent Mn, four equivalent Ga, and one Si atom. There are four shorter (3.17 Å) and two longer (3.28 Å) Ho–Mn bond lengths. All Ho–Ga bond lengths are 2.91 Å. The Ho–Si bond length is 2.88 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Ho, two equivalent Mn, two equivalent Ga, and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.69 Å. Both Mn–Ga bond lengths are 2.84 Å. Both Mn–Si bond lengths are 2.50 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Mn atoms.
DOI: 10.17188/1273862
title: Materials Data on HoSbPd by Materials Project

description: HoPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to six equivalent Pd and four equivalent Sb atoms. All Ho–Pd bond lengths are 3.37 Å. All Ho–Sb bond lengths are 2.91 Å. Pd is bonded in a distorted q6 geometry to six equivalent Ho and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.91 Å. Sb is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Pd atoms.
DOI: 10.17188/1273863
title: Materials Data on SrLa6OsI12 by Materials Project

description: SrLa6OsI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share edges with six equivalent LaOsI5 octahedra. All Sr–I bond lengths are 3.29 Å. La2+ is bonded to one Os2- and five I1- atoms to form LaOsI5 octahedra that share corners with three equivalent LaOsI5 octahedra, an edgeedge with one SrI6 octahedra, and edges with five equivalent LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.25–3.52 Å. Os2- is bonded in an octahedral geometry to six equivalent La2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent La2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent La2+ atoms.
DOI: 10.17188/1273864
title: Materials Data on GdNiBi by Materials Project

description: GdNiBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Bi atoms. All Gd–Ni bond lengths are 2.83 Å. All Gd–Bi bond lengths are 3.27 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.83 Å. Bi is bonded in a distorted q6 geometry to six equivalent Gd and four equivalent Ni atoms.
DOI: 10.17188/1273865
title: Materials Data on K8NbAs5Pb by Materials Project

description: K8NbPbAs5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.47–3.81 Å. In the second K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share an edgeedge with one KAs4 tetrahedra and an edgeedge with one NbAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.37–3.44 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.29–3.73 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.38–3.69 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to one Pb2+ and three As3- atoms. The K–Pb bond length is 3.62 Å. There are a spread of K–As bond distances ranging from 3.34–3.60 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to one Pb2+ and four As3- atoms. The K–Pb bond length is 3.53 Å. There are a spread of K–As bond distances ranging from 3.29–3.78 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.40–3.87 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.26–3.62 Å. Nb5+ is bonded to four As3- atoms to form NbAs4 tetrahedra that share an edgeedge with one KAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.49–2.58 Å. Pb2+ is bonded in a 5-coordinate geometry to two K1+ and three As3- atoms. There are a spread of Pb–As bond distances ranging from 2.76–2.90 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Nb5+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven K1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to six K1+, one Nb5+, and one Pb2+ atom. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six K1+, one Nb5+, and one Pb2+ atom. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to seven K1+ and one Pb2+ atom.
DOI: 10.17188/1273866
title: Materials Data on Yb(GeRh)2 by Materials Project

description: Yb(RhGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Yb–Rh bond lengths are 3.33 Å. All Yb–Ge bond lengths are 3.22 Å. Rh is bonded to four equivalent Yb and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing RhYb4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.46 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.59 Å.
DOI: 10.17188/1273867
title: Materials Data on Tb3CuGeSe7 by Materials Project

description: Tb3CuGeSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.88–3.35 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.36 Å) and three longer (2.40 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Tb3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Ge4+ atom.
DOI: 10.17188/1273868
title: Materials Data on Ba3Fe3Se7 by Materials Project

description: Ba3Fe3Se7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.85 Å. Fe+2.67+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ba2+ and one Fe+2.67+ atom to form distorted corner-sharing SeBa3Fe trigonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Fe+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Fe+2.67+ atoms.
DOI: 10.17188/1273869
title: Materials Data on TlCoCl3 by Materials Project

description: TlCoCl3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent CoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.43 Å) Co–Cl bond lengths. In the second Co2+ site, Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent CoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.43 Å) Co–Cl bond lengths. Tl1+ is bonded to twelve Cl1- atoms to form distorted TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six CoCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six CoCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Tl–Cl bond distances ranging from 3.45–3.82 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Co2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1273870
title: Materials Data on ThCl4 by Materials Project

description: ThCl4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are four shorter (2.79 Å) and four longer (2.86 Å) Th–Cl bond lengths. Cl1- is bonded in a water-like geometry to two equivalent Th4+ atoms.
DOI: 10.17188/1273871
title: Materials Data on BP(IBr)3 by Materials Project

description: BBr3PI3 is Ammonia-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four boron tribromide molecules and four phosphorus triiodide molecules.
DOI: 10.17188/1273872
title: Materials Data on SrLiCoF6 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1273873
title: Materials Data on UNiSn by Materials Project

description: UNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All U–Ni bond lengths are 3.01 Å. All U–Sn bond lengths are 3.01 Å. Ni is bonded to four equivalent U atoms to form NiU4 tetrahedra that share corners with four equivalent SnU4 tetrahedra, corners with twelve equivalent NiU4 tetrahedra, and edges with six equivalent SnU4 tetrahedra. Sn is bonded to four equivalent U atoms to form SnU4 tetrahedra that share corners with four equivalent NiU4 tetrahedra, corners with twelve equivalent SnU4 tetrahedra, and edges with six equivalent NiU4 tetrahedra.
DOI: 10.17188/1273874
title: Materials Data on Pd(Se4Cl)2 by Materials Project

description: Pd(Se4Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to two equivalent Se+0.25- and two equivalent Cl1- atoms. Both Pd–Se bond lengths are 2.45 Å. Both Pd–Cl bond lengths are 2.33 Å. There are four inequivalent Se+0.25- sites. In the first Se+0.25- site, Se+0.25- is bonded in a 1-coordinate geometry to one Pd4+, two Se+0.25-, and one Cl1- atom. There are one shorter (2.40 Å) and one longer (2.46 Å) Se–Se bond lengths. The Se–Cl bond length is 3.26 Å. In the second Se+0.25- site, Se+0.25- is bonded in a distorted rectangular see-saw-like geometry to two Se+0.25- and two equivalent Cl1- atoms. The Se–Se bond length is 2.38 Å. There are one shorter (3.18 Å) and one longer (3.39 Å) Se–Cl bond lengths. In the third Se+0.25- site, Se+0.25- is bonded in a distorted water-like geometry to two Se+0.25- atoms. The Se–Se bond length is 2.33 Å. In the fourth Se+0.25- site, Se+0.25- is bonded in a 4-coordinate geometry to two Se+0.25- and two equivalent Cl1- atoms. There are one shorter (3.45 Å) and one longer (3.96 Å) Se–Cl bond lengths. Cl1- is bonded in a distorted single-bond geometry to one Pd4+ and five Se+0.25- atoms.
DOI: 10.17188/1273875
title: Materials Data on Li2V6O13 (SG:12) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1273876
title: Materials Data on HfIN by Materials Project

description: HfNI crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HfNI sheets oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent I1- atoms. There are one shorter (2.13 Å) and three longer (2.18 Å) Hf–N bond lengths. All Hf–I bond lengths are 3.07 Å. N3- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 trigonal pyramids. I1- is bonded in a 12-coordinate geometry to three equivalent Hf4+ atoms.
DOI: 10.17188/1273877
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of six CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.