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DOE OSTI2020

Materials Data on Li20Si3P3S23Cl by Materials Project

Li20Si3P3S23Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three S2- and one Cl1- atom. There are a spread of Li–S bond distances ranging from 2.38–2.66 Å. The Li–Cl bond length is 2.40 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.84 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.16 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–2.80 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.73 Å. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.56–2.78 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two SiS4 tetrahedra, and faces with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.55–2.79 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- and one Cl1- atom to form distorted LiS5Cl octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two SiS3Cl tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.82 Å. The Li–Cl bond length is 2.89 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.66 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.68 Å. In the eleventh Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.40–2.95 Å. In the twelfth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.39–3.01 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with four LiS5 trigonal bipyramids, and edges with two LiS6 octahedra. There are a spread of Si–S bond distances ranging from 2.15–2.17 Å. In the second Si4+ site, Si4+ is bonded to three S2- and one Cl1- atom to form SiS3Cl tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are one shorter (2.09 Å) and two longer (2.10 Å) Si–S bond lengths. The Si–Cl bond length is 2.27 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are two shorter (2.13 Å) and two longer (2.16 Å) Si–S bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra and edges with two LiS6 octahedra. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with four LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with two equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted octahedral geometry to five Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eighth S2- site, S2- is bonded to five Li1+ and one Si4+ atom to form distorted SLi5Si trigonal pyramids that share corners with two equivalent SLi3P trigonal pyramids and an edgeedge with one SLi3Si trigonal pyramid. In the ninth S2- site, S2- is bonded to three Li1+ and one Si4+ atom to form distorted edge-sharing SLi3Si trigonal pyramids. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Li1+ and one Si4+ atom to form distorted SLi3Si trigonal pyramids that share an edgeedge with one ClLi3Si trigonal pyramid. Cl1- is bonded to three Li1+ and one Si4+ atom to form distorted ClLi3Si trigonal pyramids that share an edgeedge with one SLi3Si trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2As4W3 by Materials Project

Ti2W3As4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are a spread of Ti–As bond distances ranging from 2.76–2.81 Å. In the second Ti3+ site, Ti3+ is bonded to five As3- atoms to form distorted TiAs5 trigonal bipyramids that share corners with eight WAs5 trigonal bipyramids, edges with two equivalent WAs5 square pyramids, edges with two equivalent TiAs5 trigonal bipyramids, and edges with two WAs5 trigonal bipyramids. There are a spread of Ti–As bond distances ranging from 2.50–2.60 Å. There are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five As3- atoms to form WAs5 square pyramids that share corners with eight WAs5 trigonal bipyramids, edges with two equivalent WAs5 square pyramids, edges with two equivalent TiAs5 trigonal bipyramids, and edges with two WAs5 trigonal bipyramids. There are a spread of W–As bond distances ranging from 2.59–2.64 Å. In the second W2+ site, W2+ is bonded to five As3- atoms to form distorted WAs5 trigonal bipyramids that share corners with four equivalent WAs5 square pyramids, corners with four equivalent TiAs5 trigonal bipyramids, an edgeedge with one WAs5 square pyramid, an edgeedge with one TiAs5 trigonal bipyramid, and edges with four WAs5 trigonal bipyramids. There are a spread of W–As bond distances ranging from 2.55–2.61 Å. In the third W2+ site, W2+ is bonded to five As3- atoms to form WAs5 trigonal bipyramids that share corners with four equivalent WAs5 square pyramids, corners with four equivalent TiAs5 trigonal bipyramids, an edgeedge with one WAs5 square pyramid, an edgeedge with one TiAs5 trigonal bipyramid, and edges with four WAs5 trigonal bipyramids. There are a spread of W–As bond distances ranging from 2.56–2.65 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to two Ti3+ and four W2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to three Ti3+ and three W2+ atoms. In the third As3- site, As3- is bonded in a distorted hexagonal planar geometry to one Ti3+ and five W2+ atoms. In the fourth As3- site, As3- is bonded in a distorted hexagonal planar geometry to three Ti3+ and three W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li20Si3P3S23Cl by Materials Project

Li20Si3P3S23Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three S2- and one Cl1- atom. There are a spread of Li–S bond distances ranging from 2.33–2.77 Å. The Li–Cl bond length is 2.43 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.36–3.18 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.76 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.72 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.59–2.77 Å. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.55–2.73 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two SiS4 tetrahedra, and faces with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.59–2.79 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- and one Cl1- atom to form distorted LiS5Cl octahedra that share corners with two equivalent PS4 tetrahedra and edges with two SiS3Cl tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.83 Å. The Li–Cl bond length is 2.91 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.71 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.09 Å. In the eleventh Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.40–2.99 Å. In the twelfth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.40–3.00 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are two shorter (2.15 Å) and two longer (2.17 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded to three S2- and one Cl1- atom to form SiS3Cl tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. All Si–S bond lengths are 2.10 Å. The Si–Cl bond length is 2.27 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share edges with two LiS6 octahedra. There are two shorter (2.13 Å) and two longer (2.16 Å) Si–S bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with four LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the sixth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Si4+ atom. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SLi3P trigonal pyramids. In the ninth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing SLi3P trigonal pyramids. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to five Li1+ and one Si4+ atom. Cl1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Tb3FeSi6 by Materials Project

Tb3FeSi6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to two equivalent Fe and eleven Si atoms. Both Tb–Fe bond lengths are 2.97 Å. There are a spread of Tb–Si bond distances ranging from 3.05–3.16 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to two equivalent Fe and eleven Si atoms. Both Tb–Fe bond lengths are 3.02 Å. There are a spread of Tb–Si bond distances ranging from 3.02–3.19 Å. In the third Tb site, Tb is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Tb–Si bond distances ranging from 3.00–3.14 Å. In the fourth Tb site, Tb is bonded in a 12-coordinate geometry to two equivalent Fe and eleven Si atoms. Both Tb–Fe bond lengths are 3.01 Å. There are a spread of Tb–Si bond distances ranging from 3.05–3.14 Å. In the fifth Tb site, Tb is bonded in a 12-coordinate geometry to two equivalent Fe and eleven Si atoms. Both Tb–Fe bond lengths are 3.02 Å. There are a spread of Tb–Si bond distances ranging from 3.04–3.17 Å. In the sixth Tb site, Tb is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Tb–Si bond distances ranging from 2.99–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four Tb and four Si atoms. There are two shorter (2.19 Å) and two longer (2.23 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 8-coordinate geometry to four Tb and four Si atoms. There are two shorter (2.19 Å) and two longer (2.22 Å) Fe–Si bond lengths. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Tb and three Si atoms. There are two shorter (2.38 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Tb and three Si atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Tb and three Si atoms. There are one shorter (2.35 Å) and two longer (2.40 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Tb and three Si atoms. The Si–Si bond length is 2.41 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Tb and three Si atoms. The Si–Si bond length is 2.38 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Tb and three Si atoms. The Si–Si bond length is 2.32 Å. In the seventh Si site, Si is bonded in a 2-coordinate geometry to five Tb, two equivalent Fe, and one Si atom. In the eighth Si site, Si is bonded in a 2-coordinate geometry to five Tb, two equivalent Fe, and one Si atom. In the ninth Si site, Si is bonded in a distorted hexagonal planar geometry to five Tb and one Si atom. In the tenth Si site, Si is bonded in a 2-coordinate geometry to five Tb, two equivalent Fe, and one Si atom. In the eleventh Si site, Si is bonded in a 2-coordinate geometry to five Tb, two equivalent Fe, and one Si atom. In the twelfth Si site, Si is bonded in a distorted hexagonal planar geometry to five Tb and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CdPt3 by Materials Project

Pt3Cd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to nine Pt+0.67- and three equivalent Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing PtCd3Pt9 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.89 Å) Pt–Pt bond lengths. All Pt–Cd bond lengths are 2.86 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to twelve Pt+0.67- atoms to form PtPt12 cuboctahedra that share corners with six equivalent PtPt12 cuboctahedra, edges with eighteen PtCd3Pt9 cuboctahedra, and faces with eighteen PtCd3Pt9 cuboctahedra. All Pt–Pt bond lengths are 2.89 Å. In the third Pt+0.67- site, Pt+0.67- is bonded to nine Pt+0.67- and three equivalent Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing PtCd3Pt9 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.89 Å) Pt–Pt bond lengths. All Pt–Cd bond lengths are 2.86 Å. In the fourth Pt+0.67- site, Pt+0.67- is bonded to sixteen Pt+0.67- atoms to form a mixture of corner, edge, and face-sharing PtPt16 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.82–5.78 Å. In the fifth Pt+0.67- site, Pt+0.67- is bonded to nine Pt+0.67- and three equivalent Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing PtCd3Pt9 cuboctahedra. All Pt–Pt bond lengths are 2.89 Å. All Pt–Cd bond lengths are 2.86 Å. In the sixth Pt+0.67- site, Pt+0.67- is bonded to twelve Pt+0.67- atoms to form PtPt12 cuboctahedra that share corners with eleven PtPt12 cuboctahedra, edges with sixteen PtCd3Pt9 cuboctahedra, and faces with twenty-one PtCd3Pt9 cuboctahedra. There are six shorter (2.82 Å) and six longer (2.89 Å) Pt–Pt bond lengths. In the seventh Pt+0.67- site, Pt+0.67- is bonded to thirteen Pt+0.67- and three equivalent Cd2+ atoms to form distorted PtCd3Pt13 cuboctahedra that share corners with seventeen PtCd3Pt9 cuboctahedra, edges with twenty PtCd3Pt9 cuboctahedra, and faces with twenty-five PtPt12 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.89–5.78 Å. All Pt–Cd bond lengths are 2.86 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt+0.67- atoms. In the second Cd2+ site, Cd2+ is bonded in a distorted hexagonal planar geometry to six Pt+0.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdCO3 by Materials Project

CdCO3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cd2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Cd–O bond lengths are 2.28 Å. C4+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All C–O bond lengths are 2.23 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+, two equivalent C4+, and four equivalent O2- atoms. All O–O bond lengths are 2.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaTi4(PO4)6 by Materials Project

KNaTi4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.69 Å. Na1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.64 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.98 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9NaTl13 by Materials Project

K9NaTl13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted hexagonal planar geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.44–3.49 Å. In the second K site, K is bonded in a 1-coordinate geometry to one Tl atom. The K–Tl bond length is 3.92 Å. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.26 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 2-coordinate geometry to two K, one Na, and one Tl atom. The Tl–Tl bond length is 3.38 Å. In the second Tl site, Tl is bonded in a cuboctahedral geometry to twelve Tl atoms. All Tl–Tl bond lengths are 3.28 Å. In the third Tl site, Tl is bonded in a distorted bent 120 degrees geometry to two equivalent K and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNO3 by Materials Project

LiNO3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.06 Å. N5+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All N–O bond lengths are 2.06 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent N5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiHg3(SF3)2 by Materials Project

Hg3Si(SF3)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hg2+ is bonded in a distorted hexagonal planar geometry to two equivalent S2- and four equivalent F1- atoms. Both Hg–S bond lengths are 2.38 Å. All Hg–F bond lengths are 2.97 Å. Si4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Si–F bond lengths are 1.72 Å. S2- is bonded in a distorted hexagonal planar geometry to three equivalent Hg2+ and three equivalent F1- atoms. All S–F bond lengths are 2.89 Å. F1- is bonded in a single-bond geometry to two equivalent Hg2+, one Si4+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(CuTe)3 by Materials Project

ErCu3Te3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with four equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one ErTe6 octahedra, edges with four CuTe4 tetrahedra, and faces with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Er–Te bond distances ranging from 3.01–3.10 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one ErTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Cu–Te bond distances ranging from 2.59–2.74 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Cu–Te bond distances ranging from 2.62–2.65 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one ErTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Cu–Te bond distances ranging from 2.58–2.77 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Cu–Te bond distances ranging from 2.63–2.70 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Er3+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Er3+ and four Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Er3+ and four Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Er3+ and four Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(CuTe)3 by Materials Project

TmCu3Te3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share corners with four equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one TmTe6 octahedra, edges with four CuTe4 tetrahedra, and faces with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Tm–Te bond distances ranging from 2.99–3.09 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one TmTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Cu–Te bond distances ranging from 2.58–2.75 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent TmTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Cu–Te bond distances ranging from 2.61–2.63 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one TmTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Cu–Te bond distances ranging from 2.59–2.75 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent TmTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–Te bond distances ranging from 2.63–2.68 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Tm3+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Tm3+ and four Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Tm3+ and four Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Tm3+ and four Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Au by Materials Project

AuHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two AuHg3 sheets oriented in the (0, 0, 1) direction. Au is bonded in a hexagonal planar geometry to six equivalent Hg atoms. All Au–Hg bond lengths are 2.97 Å. Hg is bonded in a distorted hexagonal planar geometry to two equivalent Au and four equivalent Hg atoms. There are two shorter (2.96 Å) and two longer (2.99 Å) Hg–Hg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on SrCa3Zr16(PO4)24 by Materials Project

SrCa3Zr16(PO4)24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Sr–O bond lengths are 2.58 Å. Ca is bonded in a distorted hexagonal planar geometry to six O atoms. All Ca–O bond lengths are 2.51 Å. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.13 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.11 Å) Zr–O bond lengths. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.18 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.17 Å) Zr–O bond lengths. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Sr, one Zr, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3GdZr4O14 by Materials Project

GdNd3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.30 Å. Nd3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (2.34 Å) and two longer (2.35 Å) Nd–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.26 Å) and two longer (2.33 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.26–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six ONdGdZr2 tetrahedra. In the second O2- site, O2- is bonded to one Gd3+, one Nd3+, and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing ONdGdZr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing ONd2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al3Si3NO13 by Materials Project

Na4Al3Si3NO13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.58–2.77 Å. In the second Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.58–2.78 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share corners with three NaO7 hexagonal pyramids, an edgeedge with one NaO7 hexagonal pyramid, edges with three AlO4 tetrahedra, and edges with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.57–2.84 Å. In the fourth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share corners with three NaO7 hexagonal pyramids, an edgeedge with one NaO7 hexagonal pyramid, edges with three AlO4 tetrahedra, and edges with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.56–2.85 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two NaO7 hexagonal pyramids. All Al–O bond lengths are 1.74 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.74 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent NaO7 hexagonal pyramids. There are a spread of Al–O bond distances ranging from 1.73–1.75 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent NaO7 hexagonal pyramids. All Al–O bond lengths are 1.74 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with four NaO7 hexagonal pyramids. There is three shorter (1.74 Å) and one longer (1.75 Å) Al–O bond length. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra and edges with two equivalent NaO7 hexagonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra and edges with two equivalent NaO7 hexagonal pyramids. All Si–O bond lengths are 1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra and edges with two NaO7 hexagonal pyramids. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra and edges with four NaO7 hexagonal pyramids. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.28 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one N1+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one N1+ atom. The O–N bond length is 1.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta8Pb6O25 by Materials Project

Ta8Pb6O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–2.89 Å. In the second Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.68–2.85 Å. In the third Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.77 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.36–2.74 Å. In the fifth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.79 Å. In the sixth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.78 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Pb4O19 by Materials Project

Pb4Ta6O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Ta–O bond distances ranging from 1.89–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, edges with two PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ta–O bond distances ranging from 1.99–2.02 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.03 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.75 Å. In the second Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.68 Å) and two longer (2.70 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share edges with three PbO8 hexagonal bipyramids and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.14–2.83 Å. In the fourth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with four equivalent PbO8 hexagonal bipyramids, edges with two equivalent PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.43–2.80 Å. In the fifth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with four PbO8 hexagonal bipyramids, edges with two equivalent PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.44–2.74 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two Pb2+ atoms.

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