cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201144
title: Materials Data on Bi2(PO4)3 by Materials Project

description: Bi2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.28 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.22 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.67+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.67+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.67+ atom.
DOI: 10.17188/1201145
title: Materials Data on Ce7O12 by Materials Project

description: Ce7O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ce+3.43+ sites. In the first Ce+3.43+ site, Ce+3.43+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.63 Å. In the second Ce+3.43+ site, Ce+3.43+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Ce–O bond lengths are 2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce+3.43+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.43+ atoms to form a mixture of distorted corner and edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1201146
title: Materials Data on LiSnPO4 by Materials Project

description: LiSnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.15 Å. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.22–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom.
DOI: 10.17188/1201147
title: Materials Data on SrC2 by Materials Project

description: SrC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q4 geometry to ten equivalent C1- atoms. There are two shorter (2.78 Å) and eight longer (2.99 Å) Sr–C bond lengths. C1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one C1- atom. The C–C bond length is 1.26 Å.
DOI: 10.17188/1201151
title: Materials Data on Ba4Al5 by Materials Project

description: Al5Ba4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to nine Al atoms. There are three shorter (3.54 Å) and six longer (3.61 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 1-coordinate geometry to seven Al atoms. There are three shorter (3.63 Å) and four longer (3.73 Å) Ba–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. There are two shorter (2.75 Å) and two longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to seven Ba and three equivalent Al atoms.
DOI: 10.17188/1201154
title: Materials Data on TlF3 by Materials Project

description: TlF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.16–2.56 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Tl3+ atoms.
DOI: 10.17188/1201156
title: Materials Data on GeO2 by Materials Project

description: GeO2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ge–O bond lengths are 1.95 Å. O2- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms.
DOI: 10.17188/1201157
title: Materials Data on NbN by Materials Project

description: NbN is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge, face, and corner-sharing NbN6 pentagonal pyramids. All Nb–N bond lengths are 2.25 Å. N3- is bonded to six equivalent Nb3+ atoms to form a mixture of distorted edge, face, and corner-sharing NNb6 pentagonal pyramids.
DOI: 10.17188/1201158
title: Materials Data on LiSbP2O7 by Materials Project

description: LiSbP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two equivalent SbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.24 Å. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.07–2.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1201159
title: Materials Data on SbP2O7 by Materials Project

description: SbP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.12–2.16 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms.
DOI: 10.17188/1201160
title: Materials Data on GdMg by Materials Project

description: GdMg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. All Mg–Gd bond lengths are 3.31 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1201161
title: Materials Data on YSe by Materials Project

description: YSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded to six equivalent Se atoms to form a mixture of corner and edge-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Se bond lengths are 2.89 Å. Se is bonded to six equivalent Y atoms to form a mixture of corner and edge-sharing SeY6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1201163
title: Materials Data on LiNb2(PO4)3 by Materials Project

description: LiNb2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.03–2.08 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–35°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–36°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Nb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom.
DOI: 10.17188/1201164
title: Materials Data on Na3N by Materials Project

description: Na3N is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Na–N bond lengths are 2.37 Å. N3- is bonded to six equivalent Na1+ atoms to form corner-sharing NNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1201165
title: Materials Data on Nb2(PO4)3 by Materials Project

description: Nb2P3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.04 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–32°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. All P–O bond lengths are 1.54 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–31°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Nb+4.50+ and one P5+ atom.
DOI: 10.17188/1201166
title: Materials Data on TbAs by Materials Project

description: TbAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent As3- atoms to form a mixture of edge and corner-sharing TbAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–As bond lengths are 2.93 Å. As3- is bonded to six equivalent Tb3+ atoms to form a mixture of edge and corner-sharing AsTb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1201167
title: Materials Data on Li2SnP2O7 by Materials Project

description: Li2SnP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.07 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.66 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, corners with three equivalent LiO4 tetrahedra, and corners with three equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1201168
title: Materials Data on LiTi(PO3)4 by Materials Project

description: LiTi(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.36 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–61°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1201169
title: Materials Data on CdAg by Materials Project

description: AgCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ag–Cd bond lengths are 2.94 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ag atoms.