cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276019
title: Materials Data on Na2UCl6 by Materials Project

description: Na2UCl6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent UCl6 octahedra, an edgeedge with one UCl6 octahedra, and edges with three equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Na–Cl bond distances ranging from 2.83–2.94 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with twelve equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are three shorter (2.64 Å) and three longer (2.65 Å) U–Cl bond lengths. In the second U4+ site, U4+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share edges with six equivalent NaCl6 octahedra. All U–Cl bond lengths are 2.63 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom.
DOI: 10.17188/1276020
title: Materials Data on NdCoSb3 by Materials Project

description: NdCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.22–3.35 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.47 Å. Co2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–Sb bond distances ranging from 2.58–2.65 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Co2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Nd3+, four equivalent Co2+, and one Sb+1.67- atom. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Nd3+ and two equivalent Co2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 4-coordinate geometry to one Nd3+ and four equivalent Co2+ atoms. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Nd3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.10 Å.
DOI: 10.17188/1276021
title: Materials Data on CsSiTe3 by Materials Project

description: CsSiTe3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Te+1.67- atoms to form corner-sharing SiTe4 tetrahedra. There are a spread of Si–Te bond distances ranging from 2.46–2.60 Å. In the second Si4+ site, Si4+ is bonded to four Te+1.67- atoms to form corner-sharing SiTe4 tetrahedra. There are a spread of Si–Te bond distances ranging from 2.50–2.57 Å. There are six inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Si4+ atoms. In the second Te+1.67- site, Te+1.67- is bonded in a 4-coordinate geometry to two Cs1+, one Si4+, and one Te+1.67- atom. The Te–Te bond length is 2.91 Å. In the third Te+1.67- site, Te+1.67- is bonded in a 1-coordinate geometry to four Cs1+ and one Si4+ atom. In the fourth Te+1.67- site, Te+1.67- is bonded in a 1-coordinate geometry to two Cs1+, one Si4+, and one Te+1.67- atom. In the fifth Te+1.67- site, Te+1.67- is bonded in a 1-coordinate geometry to four Cs1+ and one Si4+ atom. In the sixth Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms.
DOI: 10.17188/1276022
title: Materials Data on Dy2CdSe4 by Materials Project

description: Dy2CdSe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent Se2- atoms to form DySe6 octahedra that share corners with six equivalent CdSe4 tetrahedra and edges with six equivalent DySe6 octahedra. All Dy–Se bond lengths are 2.87 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent DySe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–Se bond lengths are 2.70 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Cd2+ atom.
DOI: 10.17188/1276023
title: Materials Data on HfOs2 by Materials Project

description: HfOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf4+ is bonded in a 12-coordinate geometry to twelve Os2- atoms. There are a spread of Hf–Os bond distances ranging from 3.05–3.07 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to six equivalent Hf4+ and six equivalent Os2- atoms to form a mixture of corner, edge, and face-sharing OsHf6Os6 cuboctahedra. All Os–Os bond lengths are 2.65 Å. In the second Os2- site, Os2- is bonded to six equivalent Hf4+ and six Os2- atoms to form a mixture of corner, edge, and face-sharing OsHf6Os6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.71 Å) Os–Os bond lengths.
DOI: 10.17188/1276024
title: Materials Data on CdBiSe2I by Materials Project

description: CdBiSe2I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with two equivalent CdSe2I4 octahedra, corners with four equivalent BiSe5 square pyramids, edges with two equivalent CdSe6 octahedra, and edges with six equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.76 Å) and four longer (2.96 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent Se2- and four equivalent I1- atoms to form CdSe2I4 octahedra that share corners with two equivalent CdSe6 octahedra, corners with four equivalent BiSe5 square pyramids, and edges with two equivalent CdSe2I4 octahedra. The corner-sharing octahedral tilt angles are 47°. Both Cd–Se bond lengths are 2.89 Å. All Cd–I bond lengths are 2.99 Å. Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with four CdSe6 octahedra, edges with three equivalent CdSe6 octahedra, and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedra tilt angles range from 13–65°. There are a spread of Bi–Se bond distances ranging from 2.74–3.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cd2+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeCd2Bi3 square pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Cd2+ and two equivalent Bi3+ atoms. I1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1276025
title: Materials Data on SbI3(BrCl3)2 by Materials Project

description: SbI3(BrCl3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one SbI3(BrCl3)2 ribbon oriented in the (0, 1, 1) direction. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share edges with two equivalent II2Cl4 octahedra. There are a spread of Sb–Cl bond distances ranging from 2.38–2.49 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to one I1-, one Br2+, and one Cl1- atom. The I–I bond length is 2.94 Å. The I–Br bond length is 2.54 Å. The I–Cl bond length is 2.91 Å. In the second I1- site, I1- is bonded to two equivalent I1- and four Cl1- atoms to form distorted II2Cl4 octahedra that share edges with two equivalent SbCl6 octahedra. There are two shorter (4.17 Å) and two longer (4.28 Å) I–Cl bond lengths. Br2+ is bonded in a single-bond geometry to one I1- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Sb5+ and two I1- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1276026
title: Materials Data on TaCr2 by Materials Project

description: Cr2Ta is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve Cr atoms. There are three shorter (2.99 Å) and one longer (3.04 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.86–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the second Cr site, Cr is bonded to six equivalent Ta and six Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.50 Å) Cr–Cr bond lengths.
DOI: 10.17188/1276027
title: Materials Data on ZnI2 by Materials Project

description: ZnI2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZnI2 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent I1- atoms to form edge-sharing ZnI6 octahedra. All Zn–I bond lengths are 2.88 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Zn2+ atoms.
DOI: 10.17188/1276028
title: Materials Data on Pr6CoBr10 by Materials Project

description: Pr6CoBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Co and five Br atoms to form a mixture of corner and edge-sharing PrCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Pr–Co bond length is 2.83 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.22 Å. In the second Pr site, Pr is bonded to one Co and five Br atoms to form a mixture of corner and edge-sharing PrCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Pr–Co bond length is 2.83 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.21 Å. In the third Pr site, Pr is bonded to one Co and five Br atoms to form a mixture of corner and edge-sharing PrCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Pr–Co bond length is 2.64 Å. There are a spread of Pr–Br bond distances ranging from 3.02–3.25 Å. Co is bonded in an octahedral geometry to six Pr atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a see-saw-like geometry to four Pr atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Pr atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Pr atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two Pr atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to three Pr atoms.
DOI: 10.17188/1276029
title: Materials Data on ZrP2NCl11 by Materials Project

description: ZrCl5P2NCl6 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight P2NCl6 clusters and four ZrCl5 clusters. In each P2NCl6 cluster, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.98 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each ZrCl5 cluster, Zr4+ is bonded to six Cl1- atoms to form edge-sharing ZrCl6 octahedra. There are a spread of Zr–Cl bond distances ranging from 2.41–2.68 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1276030
title: Materials Data on Sr3Ga3N5 by Materials Project

description: Sr3Ga3N5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.53–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.70 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–3.12 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.96–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–2.03 Å. In the third Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–2.06 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three Sr2+ and three Ga3+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and three Ga3+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the fifth N3- site, N3- is bonded to four Sr2+ and two equivalent Ga3+ atoms to form edge-sharing NSr4Ga2 octahedra.
DOI: 10.17188/1276031
title: Materials Data on K2Mn(NbCl3)6 by Materials Project

description: K2Mn(NbCl3)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent MnCl6 octahedra, corners with six equivalent NbCl5 square pyramids, edges with three equivalent KCl12 cuboctahedra, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–Cl bond distances ranging from 3.49–3.55 Å. Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with two equivalent KCl12 cuboctahedra, a cornercorner with one MnCl6 octahedra, corners with four equivalent NbCl5 square pyramids, an edgeedge with one KCl12 cuboctahedra, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–Cl bond distances ranging from 2.47–2.67 Å. Mn2+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share corners with six equivalent KCl12 cuboctahedra and corners with six equivalent NbCl5 square pyramids. All Mn–Cl bond lengths are 2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Nb+2.33+, and one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Nb+2.33+ atoms.
DOI: 10.17188/1276032
title: Materials Data on BeCl2 by Materials Project

description: BeCl2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two BeCl2 frameworks. Be2+ is bonded to four Cl1- atoms to form corner-sharing BeCl4 tetrahedra. There are a spread of Be–Cl bond distances ranging from 2.03–2.05 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Be2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Be2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Be2+ atoms.
DOI: 10.17188/1276033
title: Materials Data on Ce2Al16Pt9 by Materials Project

description: Ce2Pt9Al16 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to six Pt and ten Al atoms. There are four shorter (3.29 Å) and two longer (3.41 Å) Ce–Pt bond lengths. There are a spread of Ce–Al bond distances ranging from 3.33–3.40 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.72 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Pt–Al bond distances ranging from 2.49–2.68 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Ce and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.55–2.70 Å. In the fourth Pt site, Pt is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.52 Å) and four longer (2.63 Å) Pt–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to one Ce and four Pt atoms to form distorted AlCePt4 tetrahedra that share corners with eleven AlCePt4 tetrahedra, edges with four AlPt4 tetrahedra, and faces with three AlCePt4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to one Ce and five Pt atoms. In the third Al site, Al is bonded to two equivalent Ce and four Pt atoms to form distorted AlCe2Pt4 tetrahedra that share corners with nine AlCePt4 tetrahedra, edges with six AlCePt4 tetrahedra, and faces with four AlCe2Pt4 tetrahedra. In the fourth Al site, Al is bonded to two equivalent Ce and four Pt atoms to form distorted AlCe2Pt4 tetrahedra that share corners with sixteen AlCePt4 tetrahedra, edges with three equivalent AlCe2Pt4 tetrahedra, and faces with two equivalent AlCe2Pt4 tetrahedra. In the fifth Al site, Al is bonded to four Pt atoms to form distorted AlPt4 tetrahedra that share corners with ten AlCePt4 tetrahedra and edges with five AlPt4 tetrahedra.
DOI: 10.17188/1276034
title: Materials Data on Sr4Sn2Se9 by Materials Project

description: Sr4Sn2Se9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sr–Se bond distances ranging from 3.17–3.36 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.35 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted tetrahedral geometry to four Se+1.33- atoms. There are a spread of Sn–Se bond distances ranging from 2.57–2.59 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Sn–Se bond distances ranging from 2.57–3.34 Å. There are eight inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.33- atom. The Se–Se bond length is 2.46 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Sn2+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.33- atom. The Se–Se bond length is 2.45 Å. In the fourth Se+1.33- site, Se+1.33- is bonded to four Sr2+ and one Sn2+ atom to form distorted edge-sharing SeSr4Sn trigonal bipyramids. In the fifth Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Sn2+ atom. In the sixth Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to three Sr2+ and two Sn2+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded to four Sr2+ and one Sn2+ atom to form distorted edge-sharing SeSr4Sn trigonal bipyramids. In the eighth Se+1.33- site, Se+1.33- is bonded in a rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1276035
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.