cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192644
title: Materials Data on Sr2NbN3 by Materials Project

description: Sr2NbN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share corners with two equivalent SrN6 pentagonal pyramids, corners with two equivalent NbN4 tetrahedra, edges with two equivalent SrN6 pentagonal pyramids, and edges with three equivalent NbN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.61–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.60–3.09 Å. Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two equivalent SrN6 pentagonal pyramids, corners with two equivalent NbN4 tetrahedra, and edges with three equivalent SrN6 pentagonal pyramids. There are a spread of Nb–N bond distances ranging from 1.91–2.03 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and one Nb5+ atom to form distorted edge-sharing NSr4Nb trigonal bipyramids. In the second N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb5+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom.
DOI: 10.17188/1192645
title: Materials Data on Yb2SiO5 by Materials Project

description: Yb2SiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.62 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.75 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.28 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Si4+ atom.
DOI: 10.17188/1192646
title: Materials Data on Tm2SiO5 by Materials Project

description: Tm2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.19–2.66 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent TmO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.22–2.42 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TmO7 pentagonal bipyramids and an edgeedge with one TmO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Tm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Si4+ atom.
DOI: 10.17188/1192647
title: Materials Data on Zr5Ge3 by Materials Project

description: Zr5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.77–3.03 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Zr–Ge bond lengths are 2.88 Å. Ge is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1192648
title: Materials Data on Cs3Na2SnP3 by Materials Project

description: Cs3Na2SnP3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.67–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Cs–P bond distances ranging from 3.57–4.01 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 tetrahedra that share corners with two equivalent NaP4 tetrahedra, corners with two equivalent SnP4 tetrahedra, edges with two NaP4 tetrahedra, and edges with two equivalent SnP4 tetrahedra. There are two shorter (2.93 Å) and two longer (2.99 Å) Na–P bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent P3- atoms to form distorted NaP4 tetrahedra that share corners with two equivalent NaP4 tetrahedra, corners with two equivalent SnP4 tetrahedra, an edgeedge with one SnP4 tetrahedra, and edges with three NaP4 tetrahedra. There are two shorter (2.93 Å) and two longer (3.07 Å) Na–P bond lengths. Sn4+ is bonded to four P3- atoms to form SnP4 tetrahedra that share corners with four NaP4 tetrahedra, an edgeedge with one SnP4 tetrahedra, and edges with three NaP4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.65 Å) Sn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to five Cs1+, three Na1+, and one Sn4+ atom. In the second P3- site, P3- is bonded in a 9-coordinate geometry to five Cs1+, two equivalent Na1+, and two equivalent Sn4+ atoms.
DOI: 10.17188/1192649
title: Materials Data on Ge3Sb2O9 by Materials Project

description: Ge3Sb2O9 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two Ge3Sb2O9 sheets oriented in the (0, 0, 1) direction. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. Sb3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1192650
title: Materials Data on Na2ZnSiO4 by Materials Project

description: Na2ZnSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.34 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Zn2+, and one Si4+ atom.
DOI: 10.17188/1192651
title: Materials Data on NO2 by Materials Project

description: NO2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitrous acid molecules. N is bonded in a 2-coordinate geometry to two equivalent O atoms. Both N–O bond lengths are 1.20 Å. O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1192652
title: Materials Data on Ho4(B2O5)3 by Materials Project

description: Ho4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.68 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.63 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ho3+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ho3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom.
DOI: 10.17188/1192653
title: Materials Data on SrTa2O6 by Materials Project

description: SrTa2O6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.72 Å. Ta5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1192654
title: Materials Data on Pu3Pd4 by Materials Project

description: Pu3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pu is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Pu–Pd bond distances ranging from 2.90–3.30 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Pu atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Pu atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Pu and three equivalent Pd atoms. There are one shorter (2.87 Å) and two longer (3.02 Å) Pd–Pd bond lengths.
DOI: 10.17188/1192656
title: Materials Data on La3SiAgS7 by Materials Project

description: La3AgSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.15 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Ag–S bond lengths are 2.46 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Ag1+ atom.
DOI: 10.17188/1192657
title: Materials Data on Sr5Sn3 by Materials Project

description: Sr5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a square co-planar geometry to four equivalent Sn atoms. All Sr–Sn bond lengths are 3.43 Å. In the second Sr site, Sr is bonded to five Sn atoms to form a mixture of distorted edge, corner, and face-sharing SrSn5 trigonal bipyramids. There are a spread of Sr–Sn bond distances ranging from 3.40–3.65 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight equivalent Sr atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Sr and one Sn atom. The Sn–Sn bond length is 2.96 Å.
DOI: 10.17188/1192658
title: Materials Data on PrTaO4 by Materials Project

description: PrTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.89 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and one Ta5+ atom. In the second O2- site, O2- is bonded to three equivalent Pr3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OPr3Ta tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1192659
title: Materials Data on Ta3Ge by Materials Project

description: Ta3Ge crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.63–2.71 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ge atoms. There are one shorter (2.65 Å) and one longer (2.75 Å) Ta–Ge bond lengths. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three equivalent Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.65–2.95 Å. Ge is bonded in a 9-coordinate geometry to nine Ta atoms.
DOI: 10.17188/1192660
title: Materials Data on ReB2 by Materials Project

description: ReB2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re6+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are two shorter (2.23 Å) and six longer (2.27 Å) Re–B bond lengths. B3- is bonded in a 7-coordinate geometry to four equivalent Re6+ and three equivalent B3- atoms. All B–B bond lengths are 1.83 Å.
DOI: 10.17188/1192661
title: Materials Data on K2SnO3 by Materials Project

description: K2SnO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.10 Å. Sn4+ is bonded to five O2- atoms to form distorted edge-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.96–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Sn4+ atom.
DOI: 10.17188/1192662
title: Materials Data on SrHo2CuO5 by Materials Project

description: SrHo2CuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.10 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five HoO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one HoO7 pentagonal bipyramid. There are a spread of Ho–O bond distances ranging from 2.27–2.36 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with four equivalent HoO7 pentagonal bipyramids, edges with three equivalent HoO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one HoO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Ho–O bond distances ranging from 2.31–2.35 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent HoO7 pentagonal bipyramids, edges with three HoO7 pentagonal bipyramids, and a faceface with one HoO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.97–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, three Ho3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to three equivalent Sr2+, two Ho3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr3Ho2Cu octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three Ho3+, and one Cu2+ atom.
DOI: 10.17188/1192663
title: Materials Data on Sr2Cu(SeO3)3 by Materials Project

description: Sr2Cu(SeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.81 Å. Cu2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.28 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom.
DOI: 10.17188/1192664
title: Materials Data on Sr5Sb3 by Materials Project

description: Sr5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to four Sb atoms to form distorted SrSb4 trigonal pyramids that share corners with six SrSb5 square pyramids, corners with six equivalent SrSb4 trigonal pyramids, edges with three SrSb5 square pyramids, and an edgeedge with one SrSb4 trigonal pyramid. There are a spread of Sr–Sb bond distances ranging from 3.22–3.51 Å. In the second Sr site, Sr is bonded to five Sb atoms to form distorted SrSb5 square pyramids that share corners with eight SrSb5 square pyramids, corners with four equivalent SrSb4 trigonal pyramids, an edgeedge with one SrSb5 square pyramid, edges with four equivalent SrSb4 trigonal pyramids, and a faceface with one SrSb5 square pyramid. There are a spread of Sr–Sb bond distances ranging from 3.35–3.57 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Sr–Sb bond distances ranging from 3.27–3.65 Å. In the fourth Sr site, Sr is bonded to five Sb atoms to form distorted SrSb5 square pyramids that share corners with four equivalent SrSb5 square pyramids, corners with eight equivalent SrSb4 trigonal pyramids, edges with three SrSb5 square pyramids, edges with two equivalent SrSb4 trigonal pyramids, and a faceface with one SrSb5 square pyramid. There are a spread of Sr–Sb bond distances ranging from 3.43–3.49 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Sr atoms. In the second Sb site, Sb is bonded to seven Sr atoms to form distorted edge-sharing SbSr7 pentagonal bipyramids.
DOI: 10.17188/1192665
title: Materials Data on ErB2 by Materials Project

description: ErB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing ErB12 cuboctahedra. All Er–B bond lengths are 2.68 Å. B is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent B atoms. All B–B bond lengths are 1.89 Å.