cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274164
title: Materials Data on BH8CN by Materials Project

description: BCNH8 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BCNH8 clusters. B3+ is bonded to one N3- and three H+0.50+ atoms to form BH3N tetrahedra that share a cornercorner with one CH3N tetrahedra. The B–N bond length is 1.60 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. C4- is bonded to one N3- and three H+0.50+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one B3+, one C4-, and two equivalent H+0.50+ atoms. Both N–H bond lengths are 1.03 Å. There are five inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1274165
title: Materials Data on Er5(NiTe)2 by Materials Project

description: Er5Ni2Te2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to three Ni and four equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.86 Å) Er–Ni bond lengths. There are two shorter (3.31 Å) and two longer (3.35 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.91 Å) Er–Ni bond lengths. There are one shorter (3.12 Å) and two longer (3.21 Å) Er–Te bond lengths. In the third Er site, Er is bonded in a square co-planar geometry to two Ni and two equivalent Te atoms. There are one shorter (2.87 Å) and one longer (3.08 Å) Er–Ni bond lengths. Both Er–Te bond lengths are 3.13 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms. Te is bonded in a 8-coordinate geometry to eight Er atoms.
DOI: 10.17188/1274166
title: Materials Data on Nb5Si3 by Materials Project

description: Nb5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+2.40+ sites. In the first Nb+2.40+ site, Nb+2.40+ is bonded to six Si4- atoms to form distorted NbSi6 pentagonal pyramids that share corners with fifteen equivalent NbSi6 pentagonal pyramids, corners with four equivalent NbSi4 tetrahedra, edges with three equivalent NbSi6 pentagonal pyramids, edges with two equivalent NbSi4 tetrahedra, and faces with seven equivalent NbSi6 pentagonal pyramids. There are a spread of Nb–Si bond distances ranging from 2.66–2.95 Å. In the second Nb+2.40+ site, Nb+2.40+ is bonded to four equivalent Si4- atoms to form NbSi4 tetrahedra that share corners with sixteen equivalent NbSi6 pentagonal pyramids, edges with eight equivalent NbSi6 pentagonal pyramids, and edges with two equivalent NbSi4 tetrahedra. All Nb–Si bond lengths are 2.67 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Nb+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Nb+2.40+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.56 Å.
DOI: 10.17188/1274167
title: Materials Data on Sm3(CoGe2)2 by Materials Project

description: Sm3(CoGe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Co and eight Ge atoms. There are a spread of Sm–Co bond distances ranging from 2.97–3.32 Å. There are a spread of Sm–Ge bond distances ranging from 3.02–3.33 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eight Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.43 Å. Co is bonded in a 4-coordinate geometry to four equivalent Sm and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.35–2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Sm, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.76 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three equivalent Co atoms.
DOI: 10.17188/1274168
title: Materials Data on ICl by Materials Project

description: ICl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ICl clusters. there are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Cl atoms. There are one shorter (2.41 Å) and one longer (2.76 Å) I–Cl bond lengths. In the second I site, I is bonded in a distorted single-bond geometry to one Cl atom. The I–Cl bond length is 2.59 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one I atom. In the second Cl site, Cl is bonded in a water-like geometry to two I atoms.
DOI: 10.17188/1274169
title: Materials Data on Np(CrGe)2 by Materials Project

description: Np(CrGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Np–Ge bond lengths are 3.03 Å. Cr is bonded to four equivalent Ge atoms to form a mixture of edge and corner-sharing CrGe4 tetrahedra. All Cr–Ge bond lengths are 2.45 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Np, four equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1274170
title: Materials Data on TiSb2 by Materials Project

description: TiSb2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ti4+ is bonded in a 8-coordinate geometry to eight equivalent Sb2- atoms. All Ti–Sb bond lengths are 2.94 Å. Sb2- is bonded in a 5-coordinate geometry to four equivalent Ti4+ and one Sb2- atom. The Sb–Sb bond length is 2.91 Å.
DOI: 10.17188/1274171
title: Materials Data on Ca(PO3)2 by Materials Project

description: Ca(PO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.73 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom.
DOI: 10.17188/1274172
title: Materials Data on AlHg2SbCl4 by Materials Project

description: Hg2AlSbCl4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent AlCl4 tetrahedra, and edges with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.76 Å. There are two shorter (3.30 Å) and two longer (3.45 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and three Cl1- atoms to form distorted HgSb2Cl3 square pyramids that share corners with two HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with three equivalent AlCl4 tetrahedra, an edgeedge with one HgSb2Cl4 octahedra, and a faceface with one HgSb2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Sb bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.27–3.40 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two equivalent HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with four equivalent AlCl4 tetrahedra, and faces with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 69°. Both Hg–Sb bond lengths are 2.77 Å. There are two shorter (3.31 Å) and two longer (3.41 Å) Hg–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with four HgSb2Cl4 octahedra and corners with three equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedra tilt angles range from 11–68°. There are a spread of Al–Cl bond distances ranging from 2.14–2.17 Å. Sb3- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom.
DOI: 10.17188/1274173
title: Materials Data on HfI3 by Materials Project

description: HfI3 crystallizes in the hexagonal P6_3/mcm space group. The structure is one-dimensional and consists of one HfI3 ribbon oriented in the (0, 0, 1) direction. Hf is bonded to six equivalent I atoms to form face-sharing HfI6 octahedra. All Hf–I bond lengths are 2.90 Å. I is bonded in a 2-coordinate geometry to two equivalent Hf atoms.
DOI: 10.17188/1274174
title: Materials Data on CsYbBr3 by Materials Project

description: CsYbBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent YbBr6 octahedra. All Cs–Br bond lengths are 4.06 Å. Yb2+ is bonded to six equivalent Br1- atoms to form YbBr6 octahedra that share corners with six equivalent YbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Yb2+ atoms.
DOI: 10.17188/1274175
title: Materials Data on DyFe5 by Materials Project

description: Fe5Dy crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.89 Å) and twelve longer (3.19 Å) Dy–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Dy and eight Fe atoms to form a mixture of edge, corner, and face-sharing FeDy4Fe8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.50 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Fe atoms.
DOI: 10.17188/1274176
title: Materials Data on Rb3Mn2Cl7 by Materials Project

description: Rb3Mn2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two RbCl sheets oriented in the (0, 0, 1) direction and four RbMnCl3 sheets oriented in the (0, 0, 1) direction. In each RbCl sheet, Rb1+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.43 Å. Cl1- is bonded in a square co-planar geometry to four equivalent Rb1+ atoms. In each RbMnCl3 sheet, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (3.39 Å) and four longer (3.47 Å) Rb–Cl bond lengths. Mn2+ is bonded to five Cl1- atoms to form corner-sharing MnCl5 square pyramids. There are one shorter (2.42 Å) and four longer (2.47 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1274177
title: Materials Data on K3P5RuSe10 by Materials Project

description: K3RuP5Se10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.50–3.80 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.90 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–4.07 Å. Ru6+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are two shorter (2.62 Å) and one longer (2.64 Å) Ru–Se bond lengths. There are four inequivalent P+2.20+ sites. In the first P+2.20+ site, P+2.20+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.17 Å) and one longer (2.27 Å) P–Se bond lengths. In the second P+2.20+ site, P+2.20+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.35 Å) P–Se bond lengths. In the third P+2.20+ site, P+2.20+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.15 Å) and two longer (2.24 Å) P–Se bond lengths. In the fourth P+2.20+ site, P+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.35 Å) P–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P+2.20+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P+2.20+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent P+2.20+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P+2.20+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ru6+, and one P+2.20+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two P+2.20+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ru6+, and one P+2.20+ atom.
DOI: 10.17188/1274178
title: Materials Data on Tb2Zn17 by Materials Project

description: Tb2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.10–3.46 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Tb and nine Zn atoms to form distorted ZnTb3Zn9 cuboctahedra that share corners with fifteen ZnTb2Zn10 cuboctahedra, edges with eight ZnTb3Zn9 cuboctahedra, and faces with ten ZnTb3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.86 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Tb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.97 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to one Tb and thirteen Zn atoms. There are one shorter (2.65 Å) and three longer (2.74 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Tb and ten Zn atoms to form ZnTb2Zn10 cuboctahedra that share corners with fourteen ZnTb2Zn10 cuboctahedra, edges with six equivalent ZnTb3Zn9 cuboctahedra, and faces with ten ZnTb3Zn9 cuboctahedra.
DOI: 10.17188/1274179
title: Materials Data on Nb3Bi by Materials Project

description: Nb3Bi crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Bi atoms. Both Nb–Nb bond lengths are 2.69 Å. All Nb–Bi bond lengths are 3.01 Å. Bi is bonded to twelve equivalent Nb atoms to form a mixture of edge and face-sharing BiNb12 cuboctahedra.
DOI: 10.17188/1274180
title: Materials Data on Na3ErV2O8 (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: 10.17188/1274181
title: Materials Data on Ga8Cu3W2 by Materials Project

description: W2Cu3Ga8 crystallizes in the cubic I-43d space group. The structure is three-dimensional. W is bonded in a 11-coordinate geometry to three equivalent Cu and eight Ga atoms. All W–Cu bond lengths are 2.77 Å. There are one shorter (2.58 Å) and seven longer (2.63 Å) W–Ga bond lengths. Cu is bonded in a distorted q6 geometry to two equivalent W and eight Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.58–2.70 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent W, three equivalent Cu, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent W, three equivalent Cu, and one Ga atom.
DOI: 10.17188/1274182
title: Materials Data on RbSb2 by Materials Project

description: RbSb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Sb atoms. There are a spread of Rb–Sb bond distances ranging from 3.86–4.02 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five equivalent Rb and two equivalent Sb atoms to form distorted SbRb5Sb2 pentagonal bipyramids that share corners with four equivalent SbRb5Sb2 pentagonal bipyramids, corners with nine equivalent SbRb3Sb3 pentagonal pyramids, edges with four equivalent SbRb5Sb2 pentagonal bipyramids, edges with four equivalent SbRb3Sb3 pentagonal pyramids, and faces with three equivalent SbRb5Sb2 pentagonal bipyramids. Both Sb–Sb bond lengths are 2.88 Å. In the second Sb site, Sb is bonded to three equivalent Rb and three Sb atoms to form distorted SbRb3Sb3 pentagonal pyramids that share corners with nine equivalent SbRb5Sb2 pentagonal bipyramids, edges with four equivalent SbRb5Sb2 pentagonal bipyramids, and edges with four equivalent SbRb3Sb3 pentagonal pyramids. The Sb–Sb bond length is 2.89 Å.
DOI: 10.17188/1274183
title: Materials Data on Tl3SiTe3 by Materials Project

description: (Tl)3SiTe3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve thallium molecules and two SiTe3 clusters. In one of the SiTe3 clusters, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.36 Å. There are a spread of Si–Te bond distances ranging from 2.53–2.55 Å. There are three inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the third Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In one of the SiTe3 clusters, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.36 Å. There are one shorter (2.53 Å) and two longer (2.55 Å) Si–Te bond lengths. There are three inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the third Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1274184
title: Materials Data on Er3AlC by Materials Project

description: Er3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Er–Al bond lengths are 3.41 Å. Both Er–C bond lengths are 2.41 Å. Al is bonded to twelve equivalent Er atoms to form AlEr12 cuboctahedra that share corners with twelve equivalent AlEr12 cuboctahedra, faces with six equivalent AlEr12 cuboctahedra, and faces with eight equivalent CEr6 octahedra. C is bonded to six equivalent Er atoms to form CEr6 octahedra that share corners with six equivalent CEr6 octahedra and faces with eight equivalent AlEr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274185
title: Materials Data on ICl by Materials Project

description: ICl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ICl clusters. there are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Cl atoms. There are one shorter (2.42 Å) and one longer (2.78 Å) I–Cl bond lengths. In the second I site, I is bonded in a distorted single-bond geometry to one Cl atom. The I–Cl bond length is 2.56 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two I atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one I atom.