cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191188
title: Materials Data on ZnP4O11 by Materials Project

description: ZnP4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. There are four 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 ZnO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–36°. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–40°. There is two shorter (1.48 Å) and two longer (1.65 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. 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 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Zn2+ and one P5+ atom.
DOI: 10.17188/1191189
title: Materials Data on SmSi3Pt5 by Materials Project

description: SmPt5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm2+ is bonded in a 6-coordinate geometry to six Pt+1.20- atoms. There are a spread of Sm–Pt bond distances ranging from 3.10–3.19 Å. There are five inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded in a 4-coordinate geometry to two equivalent Sm2+ and four Si+1.33+ atoms. There are a spread of Pt–Si bond distances ranging from 2.39–2.58 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a 2-coordinate geometry to two equivalent Sm2+ and four Si+1.33+ atoms. There are a spread of Pt–Si bond distances ranging from 2.39–2.65 Å. In the third Pt+1.20- site, Pt+1.20- is bonded in a 6-coordinate geometry to two equivalent Sm2+ and four Si+1.33+ atoms. There are two shorter (2.44 Å) and two longer (2.65 Å) Pt–Si bond lengths. In the fourth Pt+1.20- site, Pt+1.20- is bonded in a 3-coordinate geometry to five Si+1.33+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.73 Å. In the fifth Pt+1.20- site, Pt+1.20- is bonded in a trigonal non-coplanar geometry to three equivalent Si+1.33+ atoms. There are one shorter (2.41 Å) and two longer (2.50 Å) Pt–Si bond lengths. There are three inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded in a 6-coordinate geometry to six Pt+1.20- atoms. In the second Si+1.33+ site, Si+1.33+ is bonded in a 7-coordinate geometry to seven Pt+1.20- atoms. In the third Si+1.33+ site, Si+1.33+ is bonded in a 7-coordinate geometry to seven Pt+1.20- atoms.
DOI: 10.17188/1191190
title: Materials Data on Nb3Rh by Materials Project

description: Nb3Rh 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 Rh atoms. Both Nb–Nb bond lengths are 2.59 Å. All Nb–Rh bond lengths are 2.90 Å. Rh is bonded to twelve equivalent Nb atoms to form a mixture of face and edge-sharing RhNb12 cuboctahedra.
DOI: 10.17188/1191191
title: Materials Data on DyMg3 by Materials Project

description: Mg3Dy is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Dy atoms. All Mg–Mg bond lengths are 3.17 Å. All Mg–Dy bond lengths are 3.17 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Dy atoms. All Mg–Dy bond lengths are 3.66 Å. Dy is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1191192
title: Materials Data on NiS by Materials Project

description: NiS is Millerite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ni2+ is bonded to five equivalent S2- atoms to form a mixture of distorted corner and edge-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.25–2.36 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Ni2+ atoms.
DOI: 10.17188/1191193
title: Materials Data on Ba4LiCu(CO5)2 by Materials Project

description: Ba4LiCuO4(CO3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Li1+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.23 Å) and four longer (2.25 Å) Li–O bond lengths. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.88 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one C4+ atom. In the third O2- site, O2- is bonded to one Li1+, four equivalent Ba2+, and one Cu3+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4LiCu octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1191194
title: Materials Data on PrMg by Materials Project

description: PrMg 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 Pr atoms. All Mg–Pr bond lengths are 3.39 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1191195
title: Materials Data on Zn3(AsO4)2 by Materials Project

description: Zn3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.26 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.73 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.11 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 five ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom.
DOI: 10.17188/1191197
title: Materials Data on TbPt3 by Materials Project

description: TbPt3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Pt atoms to form a mixture of corner and face-sharing TbPt12 cuboctahedra. All Tb–Pt bond lengths are 2.92 Å. Pt is bonded in a distorted square co-planar geometry to four equivalent Tb atoms.
DOI: 10.17188/1191198
title: Materials Data on DyTa7O19 by Materials Project

description: DyTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.40 Å) and two longer (2.64 Å) Dy–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.48 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms.
DOI: 10.17188/1191199
title: Materials Data on Gd by Materials Project

description: Gd is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Gd atoms to form a mixture of face, edge, and corner-sharing GdGd12 cuboctahedra. There are six shorter (3.56 Å) and six longer (3.61 Å) Gd–Gd bond lengths.
DOI: 10.17188/1191200
title: Materials Data on AlP by Materials Project

description: AlP is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Al3+ is bonded to four equivalent P3- atoms to form corner-sharing AlP4 tetrahedra. All Al–P bond lengths are 2.38 Å. P3- is bonded to four equivalent Al3+ atoms to form corner-sharing PAl4 tetrahedra.
DOI: 10.17188/1191201
title: Materials Data on Sr4TiP4 by Materials Project

description: Sr4TiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P3- atoms to form distorted SrP6 octahedra that share corners with six equivalent SrP6 octahedra, corners with three equivalent TiP4 tetrahedra, edges with twelve SrP6 octahedra, and a faceface with one TiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are three shorter (3.12 Å) and three longer (3.33 Å) Sr–P bond lengths. In the second Sr2+ site, Sr2+ is bonded to six P3- atoms to form distorted SrP6 octahedra that share corners with six SrP6 octahedra, corners with three TiP4 tetrahedra, edges with twelve SrP6 octahedra, and a faceface with one TiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Sr–P bond distances ranging from 3.09–3.35 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four equivalent P3- atoms to form TiP4 tetrahedra that share corners with twelve equivalent SrP6 octahedra and faces with four equivalent SrP6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ti–P bond lengths are 2.38 Å. In the second Ti4+ site, Ti4+ is bonded to four equivalent P3- atoms to form TiP4 tetrahedra that share corners with twelve SrP6 octahedra and faces with four equivalent SrP6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. All Ti–P bond lengths are 2.39 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ti4+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ti4+ atom.
DOI: 10.17188/1191202
title: Materials Data on Sr4TiAs4 by Materials Project

description: Sr4TiAs4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with six equivalent SrAs6 octahedra, corners with three equivalent TiAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one TiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are three shorter (3.20 Å) and three longer (3.41 Å) Sr–As bond lengths. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with six SrAs6 octahedra, corners with three TiAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one TiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Sr–As bond distances ranging from 3.17–3.43 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four equivalent As3- atoms to form TiAs4 tetrahedra that share corners with twelve equivalent SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ti–As bond lengths are 2.47 Å. In the second Ti4+ site, Ti4+ is bonded to four equivalent As3- atoms to form TiAs4 tetrahedra that share corners with twelve SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. All Ti–As bond lengths are 2.47 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ti4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ti4+ atom.
DOI: 10.17188/1191203
title: Materials Data on Ba4TiP4 by Materials Project

description: Ba4TiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 octahedra that share corners with six equivalent BaP6 octahedra, corners with three equivalent TiP4 tetrahedra, edges with twelve BaP6 octahedra, and a faceface with one TiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are three shorter (3.32 Å) and three longer (3.47 Å) Ba–P bond lengths. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 octahedra that share corners with six BaP6 octahedra, corners with three TiP4 tetrahedra, edges with twelve BaP6 octahedra, and a faceface with one TiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ba–P bond distances ranging from 3.28–3.50 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four equivalent P3- atoms to form TiP4 tetrahedra that share corners with twelve equivalent BaP6 octahedra and faces with four equivalent BaP6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ti–P bond lengths are 2.41 Å. In the second Ti4+ site, Ti4+ is bonded to four equivalent P3- atoms to form TiP4 tetrahedra that share corners with twelve BaP6 octahedra and faces with four equivalent BaP6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. All Ti–P bond lengths are 2.41 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ti4+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ti4+ atom.
DOI: 10.17188/1191204
title: Materials Data on Ba4TiAs4 by Materials Project

description: Ba4TiAs4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form distorted BaAs6 octahedra that share corners with six equivalent BaAs6 octahedra, corners with three equivalent TiAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one TiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are three shorter (3.40 Å) and three longer (3.55 Å) Ba–As bond lengths. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form distorted BaAs6 octahedra that share corners with six BaAs6 octahedra, corners with three TiAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one TiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Ba–As bond distances ranging from 3.35–3.58 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four equivalent As3- atoms to form TiAs4 tetrahedra that share corners with twelve equivalent BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ti–As bond lengths are 2.49 Å. In the second Ti4+ site, Ti4+ is bonded to four equivalent As3- atoms to form TiAs4 tetrahedra that share corners with twelve BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. All Ti–As bond lengths are 2.50 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ti4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ti4+ atom.
DOI: 10.17188/1191205
title: Materials Data on Yb4Si2S3O7 by Materials Project

description: Yb4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.90 Å) and one longer (3.09 Å) Yb–S bond lengths. There are one shorter (2.19 Å) and two longer (2.23 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Yb–S bond length is 2.75 Å. There are a spread of Yb–O bond distances ranging from 2.38–2.65 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Yb3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Yb3+ and two equivalent O2- atoms. Both S–O bond lengths are 3.49 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S2- atom. The S–S bond length is 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ and one S2- 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 to three Yb3+ and one Si4+ atom to form distorted corner-sharing OYb3Si tetrahedra.
DOI: 10.17188/1191206
title: Materials Data on Te2Ir by Materials Project

description: IrTe2 is Marcasite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are four shorter (2.68 Å) and two longer (2.70 Å) Ir–Te bond lengths. In the second Ir4+ site, Ir4+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ir–Te bond distances ranging from 2.63–2.77 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ir4+ and one Te2- atom. The Te–Te bond length is 2.99 Å.
DOI: 10.17188/1191207
title: Materials Data on CaTe3O8 by Materials Project

description: CaTe3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.61 Å. There are two inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.00 Å. In the second Te+4.67+ site, Te+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Te+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Te+4.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Te+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Te+4.67+ atoms.
DOI: 10.17188/1191208
title: Materials Data on NaSe2 by Materials Project

description: NaSe2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six Se atoms to form distorted corner-sharing NaSe6 pentagonal pyramids. There are a spread of Na–Se bond distances ranging from 2.96–3.24 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of Na–Se bond distances ranging from 2.97–3.27 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted see-saw-like geometry to two Na and two Se atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a 5-coordinate geometry to four Na and one Se atom.