cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204032
title: Materials Data on Li2CrCl4 by Materials Project

description: Li2CrCl4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six equivalent LiCl6 octahedra and corners with six equivalent CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are two shorter (2.42 Å) and two longer (2.44 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four equivalent CrCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.51–2.72 Å. Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent CrCl6 octahedra, and edges with four equivalent LiCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.39–2.93 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1204033
title: Materials Data on K4BeAs2 by Materials Project

description: K4BeAs2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.44 Å. In the second K1+ site, K1+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing KAs4 tetrahedra. There are one shorter (3.35 Å) and three longer (3.50 Å) K–As bond lengths. Be2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Be–As bond lengths are 2.09 Å. As3- is bonded in a distorted body-centered cubic geometry to seven K1+ and one Be2+ atom.
DOI: 10.17188/1204034
title: Materials Data on K4CdAs2 by Materials Project

description: K4CdAs2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing KAs4 tetrahedra. There are one shorter (3.35 Å) and three longer (3.52 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.49 Å. Cd2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cd–As bond lengths are 2.52 Å. As3- is bonded in a body-centered cubic geometry to seven K1+ and one Cd2+ atom.
DOI: 10.17188/1204035
title: Materials Data on Pr3(BN2)2 by Materials Project

description: Pr3B2N4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded to six equivalent N3- atoms to form distorted edge-sharing PrN6 pentagonal pyramids. There are two shorter (2.51 Å) and four longer (2.59 Å) Pr–N bond lengths. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Pr–N bond lengths are 2.71 Å. B is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.48 Å. N3- is bonded in a distorted single-bond geometry to five Pr4+ and one B atom.
DOI: 10.17188/1204036
title: Materials Data on Nd3(BN2)2 by Materials Project

description: Nd3(BN2)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded to six equivalent N3- atoms to form distorted edge-sharing NdN6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.57 Å) Nd–N bond lengths. In the second Nd2+ site, Nd2+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Nd–N bond lengths are 2.68 Å. B3+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.48 Å. N3- is bonded in a distorted single-bond geometry to five Nd2+ and one B3+ atom.
DOI: 10.17188/1204037
title: Materials Data on Ta3(Se4Br3)2 by Materials Project

description: Ta3(Se4Br3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta3(Se4Br3)2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ta–Br bond distances ranging from 2.50–2.56 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.75 Å. In the third Ta+4.67+ site, Ta+4.67+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.76 Å. There are eight inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+ and one Se1- atom. The Se–Se bond length is 2.39 Å. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+ and one Se1- atom. The Se–Se bond length is 2.41 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.38 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the seventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the eighth Se1- site, Se1- is bonded in a 4-coordinate geometry to two Ta+4.67+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.26 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ and one Se1- atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ and one Se1- atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta+4.67+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ta+4.67+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ atom.
DOI: 10.17188/1204038
title: Materials Data on Yb2CdS4 by Materials Project

description: CdYb2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent CdS4 tetrahedra and edges with six equivalent YbS6 octahedra. All Yb–S bond lengths are 2.78 Å. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cd–S bond lengths are 2.55 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Yb3+ and one Cd2+ atom.
DOI: 10.17188/1204039
title: Materials Data on Sn2OF5 by Materials Project

description: Sn2OF5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.48 Å) and two longer (2.61 Å) Sn–F bond lengths. In the second Sn+3.50+ site, Sn+3.50+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing SnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. Both Sn–O bond lengths are 2.08 Å. There are two shorter (1.97 Å) and two longer (2.09 Å) Sn–F bond lengths. In the third Sn+3.50+ site, Sn+3.50+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing SnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. Both Sn–O bond lengths are 2.09 Å. There are a spread of Sn–F bond distances ranging from 1.98–2.14 Å. O2- is bonded in a distorted trigonal planar geometry to three Sn+3.50+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Sn+3.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Sn+3.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn+3.50+ atoms.
DOI: 10.17188/1204040
title: Materials Data on Sb3ClO4 by Materials Project

description: Sb3O4Cl crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.10 Å. The Sb–Cl bond length is 3.00 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.07 Å) and two longer (2.29 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1204041
title: Materials Data on RePCl9 by Materials Project

description: ReCl5PCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and one pentachlororhenium molecule.
DOI: 10.17188/1204042
title: Materials Data on Re2(PCl8)3 by Materials Project

description: (ReCl6)2(PCl4)3 crystallizes in the tetragonal P4_2/mbc space group. The structure is zero-dimensional and consists of twelve [pcl4]+1 molecules and eight hexachlororhenium molecules.
DOI: 10.17188/1204043
title: Materials Data on La5B4N9 by Materials Project

description: La5B4N9 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.48–3.08 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.57–2.82 Å. In the third La3+ site, La3+ is bonded to seven N3- atoms to form distorted edge-sharing LaN7 pentagonal bipyramids. There are a spread of La–N bond distances ranging from 2.40–2.86 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.50–2.93 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.44 Å) and two longer (1.48 Å) B–N bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.43–1.50 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two B3+ atoms. In the sixth N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two equivalent B3+ atoms. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom.
DOI: 10.17188/1204044
title: Materials Data on CeBN2 by Materials Project

description: CeBN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.47–3.02 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.32–2.78 Å. In the third Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ce–N bond distances ranging from 2.40–2.66 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.45–1.49 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.44–1.49 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) B–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ce3+ and two B3+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to four Ce3+ and two B3+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Ce3+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to five Ce3+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Ce3+ and one B3+ atom. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ce3+ and two B3+ atoms.
DOI: 10.17188/1204045
title: Materials Data on Ca3AlN3 by Materials Project

description: Ca3AlN3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.31–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.88 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.83 Å. Al3+ is bonded to four N3- atoms to form edge-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.90–1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to five Ca2+ and one Al3+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to six Ca2+ and one Al3+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1204046
title: Materials Data on LaBN2 by Materials Project

description: LaBN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.54–3.00 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.40–2.88 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.46–2.67 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.45–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.45–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.46–1.49 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three La3+ and two B3+ atoms. In the second N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two B3+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four La3+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four La3+ and one B3+ atom. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three La3+ and two B3+ atoms.
DOI: 10.17188/1204047
title: Materials Data on NaP4N7 by Materials Project

description: NaP4N7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.46–2.73 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.73 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.75 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent P5+ atoms.
DOI: 10.17188/1204048
title: Materials Data on Re3(SBr)7 by Materials Project

description: Re3(SBr)7 is alpha La structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four Re3(SBr)7 clusters. Re7+ is bonded to five S2- and two Br1- atoms to form distorted face-sharing ReS5Br2 pentagonal bipyramids. There are a spread of Re–S bond distances ranging from 2.36–2.47 Å. There are one shorter (2.55 Å) and one longer (2.57 Å) Re–Br bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re7+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Re7+ and one S2- atom. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Re7+, one S2-, and one Br1- atom. The S–Br bond length is 2.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent S2- atoms.
DOI: 10.17188/1204049
title: Materials Data on HfSnRh by Materials Project

description: HfRhSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are a spread of Hf–Rh bond distances ranging from 2.83–2.99 Å. There are a spread of Hf–Sn bond distances ranging from 3.05–3.23 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.74 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.70 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Hf and four Rh atoms.
DOI: 10.17188/1204050
title: Materials Data on K2ZrTe3 by Materials Project

description: K2ZrTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.57–4.20 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.45–3.92 Å. Zr4+ is bonded to six Te2- atoms to form face-sharing ZrTe6 octahedra. There are a spread of Zr–Te bond distances ranging from 2.85–3.05 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four K1+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing TeK4Zr2 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four K1+ and two equivalent Zr4+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1204051
title: Materials Data on Rb2ZrTe3 by Materials Project

description: Rb2ZrTe3 is Modderite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.64–4.08 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.56–3.96 Å. Zr4+ is bonded to six Te2- atoms to form face-sharing ZrTe6 octahedra. There are a spread of Zr–Te bond distances ranging from 2.86–3.05 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Zr4+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Zr4+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1204052
title: Materials Data on SrPr2O4 by Materials Project

description: SrPr2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.20 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Pr–O bond distances ranging from 2.31–2.54 Å. In the second Pr3+ site, Pr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Pr–O bond distances ranging from 2.38–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Pr3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Pr3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and three Pr3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OSr2Pr3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Pr3+ atoms.