cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189684
title: Materials Data on Cd3(AsO4)2 by Materials Project

description: Cd3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one CdO5 trigonal bipyramid, and edges with two equivalent CdO5 trigonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.22–2.37 Å. In the second Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and a cornercorner with one CdO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.15–2.51 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.52 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CdO5 trigonal bipyramids. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CdO5 trigonal bipyramids. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one As5+ atom.
DOI: 10.17188/1189685
title: Materials Data on CdB4O7 by Materials Project

description: CdB4O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.25 Å. There are four inequivalent B3+ sites. In the first 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 1.45–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 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 1.45–1.55 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1189686
title: Materials Data on Be13Sb by Materials Project

description: Be13Sb crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing BeBe10Sb2 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.14–2.30 Å. Both Be–Sb bond lengths are 3.04 Å. In the second Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra. Sb is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1189687
title: Materials Data on IrSe2 by Materials Project

description: IrSe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing IrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Ir–Se bond distances ranging from 2.45–2.54 Å. In the second Ir4+ site, Ir4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing IrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Ir–Se bond distances ranging from 2.47–2.55 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ir4+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ir4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ir4+ atoms.
DOI: 10.17188/1189688
title: Materials Data on ZnPbF6 by Materials Project

description: ZnPbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent PbF6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Zn–F bond lengths are 2.05 Å. Pb4+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Pb–F bond lengths are 2.11 Å. F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Pb4+ atom.
DOI: 10.17188/1189689
title: Materials Data on K2Mg2Be3F12 by Materials Project

description: K2Mg2Be3F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.81–3.26 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.91–3.23 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Mg–F bond lengths are 2.01 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.01 Å) Mg–F bond lengths. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MgF6 octahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three K1+, one Mg2+, and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mg2+, and one Be2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one Be2+ atom.
DOI: 10.17188/1189690
title: Materials Data on Rb2Be3Cd2F12 by Materials Project

description: Rb2Be3Cd2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 3.01–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.97–3.35 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CdF6 octahedra. The corner-sharing octahedra tilt angles range from 18–53°. There is three shorter (1.56 Å) and one longer (1.57 Å) Be–F bond length. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Cd–F bond lengths are 2.26 Å. In the second Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.27 Å) Cd–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+, one Be2+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+, one Be2+, and one Cd2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one Cd2+ atom.
DOI: 10.17188/1189691
title: Materials Data on ScSi7Rh3 by Materials Project

description: ScRh3Si7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to twelve equivalent Si+1.71- atoms to form edge-sharing ScSi12 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.17 Å) Sc–Si bond lengths. Rh3+ is bonded in a 7-coordinate geometry to seven Si+1.71- atoms. There are five shorter (2.44 Å) and two longer (2.50 Å) Rh–Si bond lengths. There are two inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and three equivalent Rh3+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a trigonal planar geometry to three equivalent Rh3+ atoms.
DOI: 10.17188/1189692
title: Materials Data on ScSi7Ir3 by Materials Project

description: ScIr3Si7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to twelve equivalent Si+1.71- atoms to form edge-sharing ScSi12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.17 Å) Sc–Si bond lengths. Ir3+ is bonded in a 7-coordinate geometry to seven Si+1.71- atoms. There are a spread of Ir–Si bond distances ranging from 2.44–2.51 Å. There are two inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and three equivalent Ir3+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a trigonal planar geometry to three equivalent Ir3+ atoms.
DOI: 10.17188/1189693
title: Materials Data on Y3ReO8 by Materials Project

description: Y3ReO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.59 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.58 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.60 Å. Re7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.82–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Re7+ atom.
DOI: 10.17188/1189694
title: Materials Data on Na2Au by Materials Project

description: Na2Au is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to four equivalent Au atoms. All Na–Au bond lengths are 3.10 Å. Au is bonded in a 10-coordinate geometry to eight equivalent Na and two equivalent Au atoms. Both Au–Au bond lengths are 2.81 Å.
DOI: 10.17188/1189695
title: Materials Data on Rb3NaBe2F8 by Materials Project

description: Rb3NaBe2F8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.73–3.14 Å. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share edges with six equivalent RbF12 cuboctahedra, edges with six equivalent BeF4 tetrahedra, and faces with two equivalent NaF6 octahedra. There are six shorter (3.06 Å) and six longer (3.39 Å) Rb–F bond lengths. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent BeF4 tetrahedra and faces with two equivalent RbF12 cuboctahedra. All Na–F bond lengths are 2.35 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with three equivalent NaF6 octahedra and edges with three equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.53 Å) and three longer (1.59 Å) Be–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+, one Na1+, and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Be2+ atom.
DOI: 10.17188/1189696
title: Materials Data on Cs2LiAl3F12 by Materials Project

description: Cs2LiAl3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 61–74°. There are three shorter (3.05 Å) and three longer (3.25 Å) Cs–F bond lengths. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 44–74°. All Li–F bond lengths are 2.11 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent AlF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 36–72°. There is two shorter (1.78 Å) and four longer (1.86 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and one Al3+ atom.
DOI: 10.17188/1189697
title: Materials Data on YNi by Materials Project

description: NiY crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.88–2.97 Å. Ni is bonded in a 9-coordinate geometry to seven equivalent Y and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.52 Å.
DOI: 10.17188/1189698
title: Materials Data on TiCdO3 by Materials Project

description: CdTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent CdO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one CdO6 pentagonal pyramid. There are three shorter (1.90 Å) and three longer (2.11 Å) Ti–O bond lengths. Cd2+ is bonded to six equivalent O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with nine equivalent TiO6 octahedra, edges with three equivalent CdO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are three shorter (2.25 Å) and three longer (2.45 Å) Cd–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1189699
title: Materials Data on Er2Ge2O7 by Materials Project

description: Er2Ge2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with five equivalent GeO4 tetrahedra, edges with five equivalent ErO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.22–2.54 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent ErO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, and an edgeedge with one ErO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Er3+ and one Ge4+ atom.
DOI: 10.17188/1189700
title: Materials Data on Cs2AgF4 by Materials Project

description: Cs2AgF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.23 Å. Ag2+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.21 Å) and four longer (2.29 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent Cs1+ and one Ag2+ atom to form distorted FCs5Ag octahedra that share corners with seventeen FCs5Ag octahedra, edges with eight equivalent FCs5Ag octahedra, and faces with four equivalent FCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second F1- site, F1- is bonded to four equivalent Cs1+ and two equivalent Ag2+ atoms to form distorted FCs4Ag2 octahedra that share corners with fourteen FCs5Ag octahedra, edges with two equivalent FCs4Ag2 octahedra, and faces with eight FCs5Ag octahedra. The corner-sharing octahedra tilt angles range from 0–57°.
DOI: 10.17188/1189701
title: Materials Data on Ti6Ge5 by Materials Project

description: Ti6Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing TiGe7 pentagonal bipyramids. There are a spread of Ti–Ge bond distances ranging from 2.63–2.95 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.50–2.86 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.59–2.74 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight Ti and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Ge site, Ge is bonded in a 7-coordinate geometry to seven Ti atoms.
DOI: 10.17188/1189702
title: Materials Data on Ca2GeO4 by Materials Project

description: Ca2GeO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.90 Å) and two longer (1.91 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ge4+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Ge4+ atom to form distorted OCa5Ge octahedra that share corners with seventeen OCa4Ge2 octahedra, edges with eight equivalent OCa5Ge octahedra, and faces with four equivalent OCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1189703
title: Materials Data on Y3Sb4Au3 by Materials Project

description: Y3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Y3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All Y–Au bond lengths are 3.05 Å. There are four shorter (3.39 Å) and four longer (3.51 Å) Y–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.81 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Y3+ and three equivalent Au1- atoms.
DOI: 10.17188/1189704
title: Materials Data on RbNO3 by Materials Project

description: RbNO3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form a mixture of distorted corner, edge, and face-sharing RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.02–3.34 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one N5+ atom.