cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204526
title: Materials Data on Li2B2Se5 by Materials Project

description: Li2B2Se5 is Chalcostibite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five Se+0.40- atoms to form distorted LiSe5 square pyramids that share a cornercorner with one LiSe5 square pyramid, corners with eight equivalent BSe4 tetrahedra, and edges with two equivalent LiSe5 square pyramids. There are a spread of Li–Se bond distances ranging from 2.59–2.85 Å. B is bonded to four Se+0.40- atoms to form BSe4 tetrahedra that share corners with eight equivalent LiSe5 square pyramids and corners with three equivalent BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.07–2.09 Å. There are three inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded to two equivalent Li1+ and two equivalent B atoms to form corner-sharing SeLi2B2 tetrahedra. In the second Se+0.40- site, Se+0.40- is bonded to two equivalent Li1+ and two equivalent B atoms to form a mixture of distorted corner and edge-sharing SeLi2B2 tetrahedra. In the third Se+0.40- site, Se+0.40- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B atom.
DOI: 10.17188/1204527
title: Materials Data on Ba4Si3Br2 by Materials Project

description: Ba4Si3Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrobromic acid molecules and one Ba4Si3 sheet oriented in the (0, 0, 1) direction. In the Ba4Si3 sheet, there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.33–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.37–3.81 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.67 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.25–3.51 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Ba2+ and two Si4- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ba2+ and two Si4- atoms. The Si–Si bond length is 2.48 Å. In the third Si4- site, Si4- is bonded in a 7-coordinate geometry to five Ba2+ and two Si4- atoms.
DOI: 10.17188/1204528
title: Materials Data on BaPdCl4 by Materials Project

description: BaPdCl4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.23–3.26 Å. Pd2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Pd–Cl bond lengths are 2.33 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Pd2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Pd2+ atom.
DOI: 10.17188/1204529
title: Materials Data on AuF5 by Materials Project

description: AuF5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AuF5 clusters. Au5+ is bonded to six F1- atoms to form edge-sharing AuF6 octahedra. There are a spread of Au–F bond distances ranging from 1.91–2.07 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to two equivalent Au5+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Au5+ atoms.
DOI: 10.17188/1204530
title: Materials Data on Ba2B4Se13 by Materials Project

description: Ba2B4Se13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Se+0.77- atoms. There are a spread of Ba–Se bond distances ranging from 3.39–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+0.77- atoms. There are a spread of Ba–Se bond distances ranging from 3.40–3.84 Å. There are four inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.07 Å) and one longer (2.08 Å) B–Se bond lengths. In the second B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.07–2.09 Å. In the third B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.06 Å) B–Se bond lengths. In the fourth B+1.50+ site, B+1.50+ is bonded to four Se+0.77- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.04–2.07 Å. There are thirteen inequivalent Se+0.77- sites. In the first Se+0.77- site, Se+0.77- is bonded in a distorted water-like geometry to two Ba2+ and two B+1.50+ atoms. In the second Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two Ba2+ and one B+1.50+ atom. In the third Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the fourth Se+0.77- site, Se+0.77- is bonded in a water-like geometry to one Ba2+ and two B+1.50+ atoms. In the fifth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two Ba2+ and one B+1.50+ atom. In the sixth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the seventh Se+0.77- site, Se+0.77- is bonded in a distorted water-like geometry to one Ba2+ and two B+1.50+ atoms. In the eighth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two Ba2+ and one B+1.50+ atom. In the ninth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B+1.50+ atom. In the tenth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the eleventh Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B+1.50+ atom. In the twelfth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom. In the thirteenth Se+0.77- site, Se+0.77- is bonded in a distorted single-bond geometry to one Ba2+ and one B+1.50+ atom.
DOI: 10.17188/1204531
title: Materials Data on AsCl5 by Materials Project

description: AsCl5 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two AsCl5 clusters. As5+ is bonded in a trigonal bipyramidal geometry to five Cl1- atoms. There are a spread of As–Cl bond distances ranging from 2.17–2.26 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1204532
title: Materials Data on RbNb4Cl11 by Materials Project

description: RbNb4Cl11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.60–3.79 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.51–2.60 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Cl1- atoms to form a mixture of distorted edge and face-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.43–2.63 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two equivalent Nb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Rb1+ and two equivalent Nb+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.50+ atoms.
DOI: 10.17188/1204533
title: Materials Data on P2PbAu2 by Materials Project

description: Au2PbP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Au–P bond lengths are 2.38 Å. In the second Au2+ site, Au2+ is bonded in a distorted T-shaped geometry to one Pb2+ and two equivalent P3- atoms. The Au–Pb bond length is 2.93 Å. Both Au–P bond lengths are 2.36 Å. Pb2+ is bonded in a single-bond geometry to one Au2+ atom. P3- is bonded to two Au2+ and two equivalent P3- atoms to form corner-sharing PP2Au2 tetrahedra. Both P–P bond lengths are 2.23 Å.
DOI: 10.17188/1204534
title: Materials Data on Sb2(AuF6)3 by Materials Project

description: Sb2(AuF6)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb2(AuF6)3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Au4+ sites. In the first Au4+ site, Au4+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Au–F bond lengths. In the second Au4+ site, Au4+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.92–2.03 Å. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Au4+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Au4+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Au4+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Au4+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1204535
title: Materials Data on Th(GeRh)2 by Materials Project

description: Th(RhGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Th–Rh bond lengths are 3.35 Å. All Th–Ge bond lengths are 3.24 Å. Rh is bonded to four equivalent Th and four equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing RhTh4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Th, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.54 Å.
DOI: 10.17188/1204536
title: Materials Data on SrLaI4 by Materials Project

description: SrLaI4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.37–3.56 Å. La2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.33–3.46 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent La2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent La2+ atoms.
DOI: 10.17188/1204537
title: Materials Data on BaLaI4 by Materials Project

description: BaLaI4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.54–3.64 Å. La2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.36–3.43 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and two equivalent La2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent La2+ atoms.
DOI: 10.17188/1204538
title: Materials Data on Zr(Se2Cl3)2 by Materials Project

description: Zr(SeCl3)2(Se)2 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of eight selenium molecules and two Zr(SeCl3)2 ribbons oriented in the (1, 1, 0) direction. In each Zr(SeCl3)2 ribbon, Zr2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.45 Å) and four longer (2.52 Å) Zr–Cl bond lengths. Se1+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There are one shorter (2.97 Å) and one longer (2.99 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom.
DOI: 10.17188/1204544
title: Materials Data on W2CCl8 by Materials Project

description: W2CCl8 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four W2CCl8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 49°. The W–C bond length is 1.98 Å. There are a spread of W–Cl bond distances ranging from 2.28–2.62 Å. In the second W6+ site, W6+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 49°. The W–C bond length is 1.97 Å. There are a spread of W–Cl bond distances ranging from 2.28–2.62 Å. C4- is bonded in a 3-coordinate geometry to two W6+ and one Cl1- atom. The C–Cl bond length is 1.66 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W6+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W6+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4- atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two W6+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1204545
title: Materials Data on Cs3AsO4 by Materials Project

description: Cs3AsO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.30 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one As5+ atom.
DOI: 10.17188/1204546
title: Materials Data on K3BiO4 by Materials Project

description: K3BiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent KO5 trigonal bipyramids, corners with two equivalent BiO5 trigonal bipyramids, edges with three equivalent KO6 pentagonal pyramids, edges with two equivalent BiO5 trigonal bipyramids, and edges with three equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.79–3.00 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form KO5 trigonal bipyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with four equivalent BiO5 trigonal bipyramids, edges with three equivalent KO6 pentagonal pyramids, an edgeedge with one KO5 trigonal bipyramid, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of K–O bond distances ranging from 2.64–2.82 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.22 Å. Bi5+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with four equivalent KO5 trigonal bipyramids, edges with two equivalent KO6 pentagonal pyramids, an edgeedge with one KO5 trigonal bipyramid, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.05–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Bi5+ atom. In the second O2- site, O2- is bonded to five K1+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OK5Bi octahedra. The corner-sharing octahedra tilt angles range from 13–23°. In the third O2- site, O2- is bonded to five K1+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OK5Bi octahedra. The corner-sharing octahedra tilt angles range from 13–23°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Bi5+ atoms.
DOI: 10.17188/1204547
title: Materials Data on Hg2SeO5 by Materials Project

description: Hg2SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.09–3.00 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.72 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.80 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.81 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.72 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Hg2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Hg2+ atoms.
DOI: 10.17188/1204548
title: Materials Data on PrTe2Se by Materials Project

description: PrSeTe2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PrSeTe2 sheets oriented in the (0, 1, 0) direction. Pr4+ is bonded in a 5-coordinate geometry to four Te1- and five equivalent Se2- atoms. All Pr–Te bond lengths are 3.44 Å. There are one shorter (3.04 Å) and four longer (3.13 Å) Pr–Se bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Pr4+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.05 Å. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Pr4+ and four equivalent Te1- atoms. Se2- is bonded to five equivalent Pr4+ atoms to form a mixture of distorted corner and edge-sharing SePr5 trigonal bipyramids.
DOI: 10.17188/1204549
title: Materials Data on Ba(BS2)2 by Materials Project

description: Ba(BS2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.46 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.79–1.83 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two B3+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms.