cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205547
title: Materials Data on RbCO3 by Materials Project

description: RbCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.19 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.54 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.41 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.42 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Rb and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to four Rb and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to four Rb and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to four Rb and one C atom.
DOI: 10.17188/1205548
title: Materials Data on P2O9 by Materials Project

description: P2O9 is beta oxygen-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four P2O9 clusters. there are four inequivalent P sites. In the first P site, P is bonded to five O atoms to form distorted corner-sharing PO5 trigonal bipyramids. There is one shorter (1.61 Å) and four longer (1.66 Å) P–O bond length. In the second P site, P is bonded to five O atoms to form distorted corner-sharing PO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.61–1.68 Å. In the third P site, P is bonded to five O atoms to form distorted corner-sharing PO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.62–1.67 Å. In the fourth P site, P is bonded to five O atoms to form distorted corner-sharing PO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.63–1.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.47 Å. In the eighth O site, O is bonded in an L-shaped geometry to two O atoms. The O–O bond length is 1.47 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.47 Å. In the eleventh O site, O is bonded in an L-shaped geometry to two O atoms. The O–O bond length is 1.46 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.47 Å. In the fourteenth O site, O is bonded in an L-shaped geometry to two O atoms. The O–O bond length is 1.47 Å. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.47 Å. In the seventeenth O site, O is bonded in an L-shaped geometry to two O atoms. The O–O bond length is 1.47 Å. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one P and one O atom.
DOI: 10.17188/1205549
title: Materials Data on La2CuS4 by Materials Project

description: La2CuS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.51 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.38 Å. Cu2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+, one Cu2+, and one S2- atom. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five La3+ and one Cu2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cu2+ atom. In the fourth S2- site, S2- is bonded to four La3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SLa4Cu trigonal bipyramids.
DOI: 10.17188/1205550
title: Materials Data on Ba(TeP2)2 by Materials Project

description: Ba(P2Te)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to four P1- atoms to form distorted BaP4 tetrahedra that share corners with two equivalent PBaTeP2 tetrahedra and corners with six equivalent PBaP3 trigonal pyramids. There are a spread of Ba–P bond distances ranging from 3.33–3.62 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded in a rectangular see-saw-like geometry to one Ba2+, two equivalent P1-, and one Te1+ atom. Both P–P bond lengths are 2.22 Å. The P–Te bond length is 2.57 Å. In the second P1- site, P1- is bonded to one Ba2+ and three P1- atoms to form PBaP3 trigonal pyramids that share corners with two equivalent PBaTeP2 tetrahedra, corners with three equivalent BaP4 tetrahedra, a cornercorner with one PBaP3 trigonal pyramid, and an edgeedge with one PBaP3 trigonal pyramid. There are one shorter (2.23 Å) and one longer (2.24 Å) P–P bond lengths. In the third P1- site, P1- is bonded to one Ba2+, two equivalent P1-, and one Te1+ atom to form PBaTeP2 tetrahedra that share corners with two equivalent BaP4 tetrahedra and corners with four equivalent PBaP3 trigonal pyramids. The P–Te bond length is 2.49 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a single-bond geometry to one P1- atom. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one P1- atom.
DOI: 10.17188/1205551
title: Materials Data on Cd2PCl2 by Materials Project

description: Cd2PCl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one P2- and four Cl1- atoms to form distorted CdPCl4 square pyramids that share corners with four equivalent CdPCl4 square pyramids, a cornercorner with one PCd3P tetrahedra, and an edgeedge with one CdPCl4 square pyramid. The Cd–P bond length is 2.51 Å. There are a spread of Cd–Cl bond distances ranging from 2.52–2.98 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two equivalent P2- and three Cl1- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Cd–P bond lengths. There are a spread of Cd–Cl bond distances ranging from 2.73–3.33 Å. P2- is bonded to three Cd2+ and one P2- atom to form PCd3P tetrahedra that share a cornercorner with one CdPCl4 square pyramid, corners with two equivalent PCd3P tetrahedra, and corners with five equivalent ClCd4 tetrahedra. The P–P bond length is 2.21 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded to four Cd2+ atoms to form distorted ClCd4 tetrahedra that share corners with four equivalent ClCd4 tetrahedra, corners with five equivalent PCd3P tetrahedra, and an edgeedge with one ClCd4 tetrahedra.
DOI: 10.17188/1205552
title: Materials Data on Sn4Ir by Materials Project

description: IrSn4 crystallizes in the tetragonal I4_1/acd space group. The structure is two-dimensional and consists of four IrSn4 sheets oriented in the (0, 0, 1) direction. Ir is bonded in a 8-coordinate geometry to eight equivalent Sn atoms. There are four shorter (2.78 Å) and four longer (2.79 Å) Ir–Sn bond lengths. Sn is bonded in a 2-coordinate geometry to two equivalent Ir atoms.
DOI: 10.17188/1205553
title: Materials Data on Ca3(Bi2Pd)4 by Materials Project

description: Ca3(PdBi2)4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted q6 geometry to two equivalent Pd and eight Bi atoms. Both Ca–Pd bond lengths are 3.12 Å. There are four shorter (3.36 Å) and four longer (3.45 Å) Ca–Bi bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Pd and eight Bi atoms. There are a spread of Ca–Pd bond distances ranging from 3.15–3.19 Å. There are a spread of Ca–Bi bond distances ranging from 3.39–3.76 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ca, one Pd, and six Bi atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–Bi bond distances ranging from 2.83–3.06 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ca and six Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.89–2.96 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to four equivalent Ca and three Pd atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to four Ca and two equivalent Pd atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Pd atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to four Ca and three Pd atoms.
DOI: 10.17188/1205555
title: Materials Data on ErCoSi2 by Materials Project

description: ErCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent Co and ten Si atoms. All Er–Co bond lengths are 3.04 Å. There are a spread of Er–Si bond distances ranging from 3.00–3.14 Å. Co is bonded in a 9-coordinate geometry to four equivalent Er and five Si atoms. There are a spread of Co–Si bond distances ranging from 2.21–2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four equivalent Er and four equivalent Co atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er, one Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å.
DOI: 10.17188/1205556
title: Materials Data on K4P21I by Materials Project

description: K4P21I crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to five P+0.14- and one I1- atom. There are a spread of K–P bond distances ranging from 3.26–3.50 Å. The K–I bond length is 3.78 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six P+0.14- and two equivalent I1- atoms. There are a spread of K–P bond distances ranging from 3.50–3.77 Å. Both K–I bond lengths are 3.87 Å. There are eight inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded in a distorted trigonal non-coplanar geometry to three P+0.14- atoms. There are one shorter (2.15 Å) and two longer (2.24 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded to one K1+ and three P+0.14- atoms to form PKP3 tetrahedra that share a cornercorner with one IK6 pentagonal pyramid, corners with two equivalent PKP3 tetrahedra, and corners with two equivalent PKP3 trigonal pyramids. There are one shorter (2.16 Å) and two longer (2.23 Å) P–P bond lengths. In the third P+0.14- site, P+0.14- is bonded to one K1+ and three P+0.14- atoms to form PKP3 tetrahedra that share a cornercorner with one IK6 pentagonal pyramid, corners with four PKP3 tetrahedra, and corners with two equivalent PKP3 trigonal pyramids. There are one shorter (2.15 Å) and two longer (2.26 Å) P–P bond lengths. In the fourth P+0.14- site, P+0.14- is bonded to one K1+ and three P+0.14- atoms to form PKP3 tetrahedra that share corners with two equivalent IK6 pentagonal pyramids, corners with three PKP3 tetrahedra, corners with three PK2P2 trigonal pyramids, and an edgeedge with one PKP3 trigonal pyramid. There are one shorter (2.20 Å) and one longer (2.27 Å) P–P bond lengths. In the fifth P+0.14- site, P+0.14- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two equivalent P+0.14- atoms. In the sixth P+0.14- site, P+0.14- is bonded to two equivalent K1+ and two P+0.14- atoms to form PK2P2 trigonal pyramids that share corners with two equivalent IK6 pentagonal pyramids, corners with four equivalent PKP3 tetrahedra, corners with eight PK2P2 trigonal pyramids, and an edgeedge with one IK6 pentagonal pyramid. In the seventh P+0.14- site, P+0.14- is bonded in a rectangular see-saw-like geometry to one K1+ and three P+0.14- atoms. The P–P bond length is 2.23 Å. In the eighth P+0.14- site, P+0.14- is bonded to one K1+ and three P+0.14- atoms to form distorted PKP3 trigonal pyramids that share corners with two equivalent IK6 pentagonal pyramids, corners with three PKP3 tetrahedra, corners with five PK2P2 trigonal pyramids, and an edgeedge with one PKP3 tetrahedra. The P–P bond length is 2.25 Å. I1- is bonded to six K1+ atoms to form distorted IK6 pentagonal pyramids that share corners with twelve PKP3 tetrahedra, corners with twelve PK2P2 trigonal pyramids, edges with two equivalent IK6 pentagonal pyramids, and edges with two equivalent PK2P2 trigonal pyramids.
DOI: 10.17188/1205557
title: Materials Data on SrSnAu by Materials Project

description: SrAuSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.32–3.53 Å. There are a spread of Sr–Sn bond distances ranging from 3.39–3.57 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.49–3.62 Å. There are a spread of Sr–Sn bond distances ranging from 3.37–3.46 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.46 Å. There are a spread of Sr–Sn bond distances ranging from 3.50–3.60 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six Sr and three Sn atoms. There are one shorter (2.83 Å) and two longer (2.84 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to six Sr and three equivalent Sn atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Sr and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.83–3.16 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Sr and four Au atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to six Sr, three Au, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Sr, three equivalent Au, and one Sn atom.
DOI: 10.17188/1205558
title: Materials Data on NaSn5 by Materials Project

description: NaSn5 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to twelve Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.11–3.77 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to two equivalent Na and three Sn atoms. There are two shorter (2.92 Å) and one longer (2.96 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Na and four equivalent Sn atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Na and five Sn atoms. All Sn–Sn bond lengths are 3.21 Å.
DOI: 10.17188/1205559
title: Materials Data on Cs2PdSe8 by Materials Project

description: Cs2PdSe8 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.02 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent Se+0.50- atoms. All Pd–Se bond lengths are 2.47 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Pd2+, and one Se+0.50- atom. The Se–Se bond length is 2.37 Å. In the second Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to one Cs1+ and two Se+0.50- atoms. The Se–Se bond length is 2.42 Å.
DOI: 10.17188/1205560
title: Materials Data on K3Bi by Materials Project

description: K3Bi crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a trigonal planar geometry to three equivalent Bi atoms. All K–Bi bond lengths are 3.61 Å. In the second K site, K is bonded in a trigonal planar geometry to three equivalent Bi atoms. All K–Bi bond lengths are 3.62 Å. In the third K site, K is bonded in a 3-coordinate geometry to three equivalent Bi atoms. There are one shorter (3.67 Å) and two longer (3.96 Å) K–Bi bond lengths. In the fourth K site, K is bonded in a 2-coordinate geometry to two equivalent Bi atoms. There are one shorter (3.68 Å) and one longer (3.88 Å) K–Bi bond lengths. Bi is bonded in a 8-coordinate geometry to eight K atoms.
DOI: 10.17188/1205561
title: Materials Data on Tl3PdBr5 by Materials Project

description: PdTl3Br5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd2+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Pd–Br bond distances ranging from 2.46–2.48 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.16–3.90 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.27–3.94 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.36–4.03 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to one Pd2+ and four Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to one Pd2+ and five Tl1+ atoms.
DOI: 10.17188/1205562
title: Materials Data on La5Pb3I by Materials Project

description: La5Pb3I crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Pb and two equivalent I atoms. There are a spread of La–Pb bond distances ranging from 3.35–3.76 Å. Both La–I bond lengths are 3.26 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.56 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. I is bonded to six equivalent La atoms to form face-sharing ILa6 octahedra.
DOI: 10.17188/1205563
title: Materials Data on Bi5NO10 by Materials Project

description: Bi5O7NO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.01 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.40 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–3.03 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.84 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.46 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one N5+ atom.