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DOE OSTI2020

Materials Data on BiMo30(PbS10)4 by Materials Project

Mo30Bi(PbS10)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Mo+2.30+ sites. In the first Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the second Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the third Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.55 Å. In the fourth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.57 Å. In the fifth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the sixth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.56 Å. In the seventh Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.56 Å. In the eighth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In the ninth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.58 Å. In the tenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.59 Å. In the eleventh Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the twelfth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the thirteenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the fourteenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the fifteenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.16 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.16 Å. Bi3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.80–3.12 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ atom. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2CuBiS5 by Materials Project

Ce2CuBiS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.94–3.45 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.96–3.11 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–83°. There are a spread of Cu–S bond distances ranging from 2.28–2.55 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent CuS4 trigonal pyramids and edges with two equivalent BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.72–2.93 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ce3+ and one Cu1+ atom to form distorted SCe4Cu trigonal bipyramids that share corners with four equivalent SCe2Cu3Bi octahedra, corners with four equivalent SCe4Bi square pyramids, corners with four equivalent SCe3Bi2 trigonal bipyramids, edges with two equivalent SCe4Bi square pyramids, edges with three SCe3Bi2 trigonal bipyramids, and a faceface with one SCe2Cu3Bi octahedra. The corner-sharing octahedra tilt angles range from 57–60°. In the second S2- site, S2- is bonded to four Ce3+ and one Bi3+ atom to form SCe4Bi square pyramids that share corners with three equivalent SCe2Cu3Bi octahedra, corners with six SCe4Cu trigonal bipyramids, an edgeedge with one SCe2Cu3Bi octahedra, edges with two equivalent SCe4Bi square pyramids, and edges with five SCe4Cu trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–41°. In the third S2- site, S2- is bonded to two equivalent Ce3+, three equivalent Cu1+, and one Bi3+ atom to form distorted SCe2Cu3Bi octahedra that share corners with three equivalent SCe4Bi square pyramids, corners with six SCe4Cu trigonal bipyramids, edges with four equivalent SCe2Cu3Bi octahedra, an edgeedge with one SCe4Bi square pyramid, and a faceface with one SCe4Cu trigonal bipyramid. In the fourth S2- site, S2- is bonded to three equivalent Ce3+ and two equivalent Bi3+ atoms to form distorted SCe3Bi2 trigonal bipyramids that share corners with two equivalent SCe2Cu3Bi octahedra, corners with two equivalent SCe4Bi square pyramids, corners with four equivalent SCe4Cu trigonal bipyramids, edges with three equivalent SCe4Bi square pyramids, and edges with five SCe3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 82°. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2CuBiS5 by Materials Project

La2CuBiS5 crystallizes in the orthorhombic Pnma 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 2.96–3.37 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 2.98–3.15 Å. Cu1+ is bonded to four S2- atoms to form CuS4 trigonal pyramids that share corners with three equivalent BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 8–82°. There are a spread of Cu–S bond distances ranging from 2.27–2.56 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent CuS4 trigonal pyramids and edges with two equivalent BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.72–2.93 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four La3+ and one Cu1+ atom to form distorted SLa4Cu trigonal bipyramids that share corners with four equivalent SLa2Cu3Bi octahedra, corners with four equivalent SLa4Bi square pyramids, corners with six SLa3Bi2 trigonal bipyramids, edges with two equivalent SLa4Bi square pyramids, edges with five SLa4Cu trigonal bipyramids, and a faceface with one SLa2Cu3Bi octahedra. The corner-sharing octahedra tilt angles range from 56–61°. In the second S2- site, S2- is bonded to four La3+ and one Bi3+ atom to form distorted SLa4Bi square pyramids that share corners with three equivalent SLa2Cu3Bi octahedra, corners with six SLa4Cu trigonal bipyramids, an edgeedge with one SLa2Cu3Bi octahedra, edges with two equivalent SLa4Bi square pyramids, and edges with nine SLa4Cu trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–39°. In the third S2- site, S2- is bonded to two equivalent La3+, three equivalent Cu1+, and one Bi3+ atom to form distorted SLa2Cu3Bi octahedra that share corners with three equivalent SLa4Bi square pyramids, corners with eight SLa4Cu trigonal bipyramids, edges with four equivalent SLa2Cu3Bi octahedra, an edgeedge with one SLa4Bi square pyramid, edges with two equivalent SLa3Bi2 trigonal bipyramids, and a faceface with one SLa4Cu trigonal bipyramid. In the fourth S2- site, S2- is bonded to three equivalent La3+ and two equivalent Bi3+ atoms to form distorted SLa3Bi2 trigonal bipyramids that share corners with two equivalent SLa2Cu3Bi octahedra, corners with two equivalent SLa4Bi square pyramids, corners with nine SLa4Cu trigonal bipyramids, edges with three equivalent SLa4Bi square pyramids, and edges with six SLa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 84°. In the fifth S2- site, S2- is bonded to three La3+ and two equivalent Bi3+ atoms to form distorted SLa3Bi2 trigonal bipyramids that share corners with two equivalent SLa2Cu3Bi octahedra, corners with eleven SLa3Bi2 trigonal bipyramids, edges with two equivalent SLa2Cu3Bi octahedra, edges with four equivalent SLa4Bi square pyramids, and edges with three SLa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2BiB(PO5)2 by Materials Project

Co2BBi(PO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 2.09–2.22 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent PO4 tetrahedra, edges with four equivalent CoO6 octahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent BiO6 pentagonal pyramids, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co2+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2S2O by Materials Project

Bi2OS2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiO sheet oriented in the (0, 0, 1) direction and one BiS2 sheet oriented in the (0, 0, 1) direction. In the BiO sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.36 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the BiS2 sheet, Bi3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Bi–S bond distances ranging from 2.54–3.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi5 square pyramids. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBi(WO4)2 by Materials Project

AgBi(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–3.03 Å. Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two W6+, one Ag1+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+, one Ag1+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+, one Ag1+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Ag1+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg30BiO32 by Materials Project

LiMg30BiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.23 Å) Li–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.00–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mg–O bond distances ranging from 2.06–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.29 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form OMg5Bi octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form OMg5Bi octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.21 Å) and two longer (2.24 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.09 Å) and two longer (2.16 Å) O–Mg bond lengths. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to one Li1+, four equivalent Mg2+, and one Bi3+ atom to form OLiMg4Bi octahedra that share corners with six OLiMg4Bi octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to one Li1+, four equivalent Mg2+, and one Bi3+ atom to form OLiMg4Bi octahedra that share corners with six OLiMg4Bi octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All O–Mg bond lengths are 2.18 Å. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg4Bi octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg4Bi octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.06 Å) and two longer (2.13 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7BiO12 by Materials Project

BiMn7O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.96 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–O bond distances ranging from 2.02–2.04 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–O bond distances ranging from 2.01–2.05 Å. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.68–2.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30CoBiO32 by Materials Project

Mg30CoBiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.00–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.07–2.25 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. Co1+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and four longer (2.28 Å) Co–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.25 Å) and four longer (2.30 Å) Bi–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Co1+ atom to form OMg5Co octahedra that share corners with six OMg5Bi octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form OMg5Bi octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Co1+ atom to form a mixture of corner and edge-sharing OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of O–Mg bond distances ranging from 2.03–2.14 Å. In the sixth O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form a mixture of corner and edge-sharing OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.21 Å) and two longer (2.25 Å) O–Mg bond lengths. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.10 Å) and two longer (2.17 Å) O–Mg bond lengths. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to four equivalent Mg2+, one Co1+, and one Bi3+ atom to form OMg4CoBi octahedra that share corners with six OMg4CoBi octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to four equivalent Mg2+, one Co1+, and one Bi3+ atom to form OMg4CoBi octahedra that share corners with six OMg4CoBi octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All O–Mg bond lengths are 2.19 Å. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4CoBi octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeBiH8C2S4N by Materials Project

GeBiS4(CH3)2NH2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two dimethylazanium molecules and one GeBiS4 sheet oriented in the (0, 0, 1) direction. In the GeBiS4 sheet, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.51 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Ge4+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Ge4+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ge4+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ge4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPO4 by Materials Project

BiPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.73 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3BiF15 by Materials Project

BiZr3F15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.08 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.40 Å. Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.33–2.38 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4Pb(ClO3)2 by Materials Project

PbOBi2O3(BiOCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BiOCl sheets oriented in the (0, 0, 1) direction and two PbOBi2O3 sheets oriented in the (0, 0, 1) direction. In each BiOCl sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Cl bond lengths are 3.16 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each PbOBi2O3 sheet, Pb2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pb–O bond lengths are 2.63 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7BiO12 by Materials Project

BiMn7O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.96 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.96 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–O bond distances ranging from 1.99–2.09 Å. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.62–2.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30NiBiO32 by Materials Project

Mg30NiBiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.06–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. Ni1+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.31 Å) Ni–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.30 Å) Bi–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Ni1+ atom to form a mixture of edge and corner-sharing OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form OMg5Bi octahedra that share corners with six OMg5Ni octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form OMg5Bi octahedra that share corners with six OMg5Ni octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.22 Å) and two longer (2.24 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh O2- site, O2- is bonded to four equivalent Mg2+, one Ni1+, and one Bi3+ atom to form OMg4NiBi octahedra that share corners with six OMg4NiBi octahedra and edges with twelve OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to four equivalent Mg2+, one Ni1+, and one Bi3+ atom to form OMg4NiBi octahedra that share corners with six OMg4NiBi octahedra and edges with twelve OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All O–Mg bond lengths are 2.20 Å. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4NiBi octahedra and edges with twelve OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to five Mg2+ and one Ni1+ atom to form a mixture of edge and corner-sharing OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.06 Å) and two longer (2.15 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30CuBiO32 by Materials Project

Mg30CuBiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.00–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CuO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mg–O bond distances ranging from 2.06–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.31 Å) Cu–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.28 Å) and four longer (2.30 Å) Bi–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Cu1+ atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form OMg5Bi octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Bi3+ atom to form OMg5Bi octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.22 Å) and two longer (2.24 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to four equivalent Mg2+, one Cu1+, and one Bi3+ atom to form OMg4CuBi octahedra that share corners with six OMg4CuBi octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to four equivalent Mg2+, one Cu1+, and one Bi3+ atom to form OMg4CuBi octahedra that share corners with six OMg4CuBi octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All O–Mg bond lengths are 2.20 Å. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4CuBi octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to five Mg2+ and one Cu1+ atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.06 Å) and two longer (2.15 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(PbS2)3 by Materials Project

Pb3Bi2S6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–S bond distances ranging from 2.82–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.64 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Bi–S bond distances ranging from 2.74–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form distorted SBi2Pb2 tetrahedra that share corners with two equivalent SBi2Pb4 octahedra and corners with two equivalent SBi2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 6°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded to four equivalent Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb4 octahedra that share corners with two equivalent SBi2Pb2 tetrahedra and edges with two equivalent SBi2Pb4 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Bi2(TeCl4)2 by Materials Project

Hg3Bi2(TeCl4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form edge-sharing HgTe2Cl4 octahedra. Both Hg–Te bond lengths are 2.71 Å. There are two shorter (3.18 Å) and two longer (3.36 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form distorted edge-sharing HgTe2Cl4 octahedra. Both Hg–Te bond lengths are 2.71 Å. There are a spread of Hg–Cl bond distances ranging from 3.28–3.47 Å. Bi3+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.45 Å. Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Cl1- atoms. There are one shorter (3.64 Å) and one longer (3.66 Å) Te–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and two equivalent Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ and two equivalent Bi3+ atoms.

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